4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide

C19H32N8O — CID 137283620

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(C)CN(C)CC1CC1
InChIInChI=1S/C19H32N8O/c1-12(14-6-5-7-14)22-18-15(27(4)11-26(3)10-13-8-9-13)17(21-2)23-19(24-18)16(20)25-28/h12-14,28H,2,5-11H2,1,3-4H3,(H2,20,25)(H,22,23,24)/t12-/m1/s1
InChIKeyLHOWYHFWKSOZQS-GFCCVEGCSA-N
MW388.52 g/mol
LogP2.24
Rot. Bonds10

About 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide

4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide (PubChem CID 137283620) has the molecular formula C19H32N8O and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
PubChem CID137283620
Molecular FormulaC19H32N8O
Molecular Weight388.52 g/mol
Exact Mass388.27
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(C)CN(C)CC1CC1
InChIInChI=1S/C19H32N8O/c1-12(14-6-5-7-14)22-18-15(27(4)11-26(3)10-13-8-9-13)17(21-2)23-19(24-18)16(20)25-28/h12-14,28H,2,5-11H2,1,3-4H3,(H2,20,25)(H,22,23,24)/t12-/m1/s1
InChIKeyLHOWYHFWKSOZQS-GFCCVEGCSA-N
XLogP2.24
TPSA115.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol
CID 144678116
4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
CID 144677954
6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
CID 137182945
4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
CID 137283678
4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid
CID 134467795
3-[4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl-[[(3S)-3-methylmorpholin-4-yl]methyl]amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283647
(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
CID 134467578
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123420581
(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468707
(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclopentyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468693
[amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123849195
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123342803

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide (CID 137283620) is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide is C=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(C)CN(C)CC1CC1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The InChIKey is LHOWYHFWKSOZQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H32N8O/c1-12(14-6-5-7-14)22-18-15(27(4)11-26(3)10-13-8-9-13)17(21-2)23-19(24-18)16(20)25-28/h12-14,28H,2,5-11H2,1,3-4H3,(H2,20,25)(H,22,23,24)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide has a molecular weight of 388.52 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide is sourced from PubChem (CID 137283620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).