4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol

C22H40N8O2 — CID 144678116

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(CNC)CC1CCCCC1.CO
InChIInChI=1S/C21H36N8O.CH4O/c1-14(16-10-7-11-16)25-20-17(19(24-3)26-21(27-20)18(22)28-30)29(13-23-2)12-15-8-5-4-6-9-15;1-2/h14-16,23,30H,3-13H2,1-2H3,(H2,22,28)(H,25,26,27);2H,1H3/t14-;/m1./s1
InChIKeyXBXFUOHFOFWJHO-PFEQFJNWSA-N
MW448.62 g/mol
LogP2.68
Rot. Bonds10

About 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol

4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol (PubChem CID 144678116) has the molecular formula C22H40N8O2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol
PubChem CID144678116
Molecular FormulaC22H40N8O2
Molecular Weight448.62 g/mol
Exact Mass448.33
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(CNC)CC1CCCCC1.CO
InChIInChI=1S/C21H36N8O.CH4O/c1-14(16-10-7-11-16)25-20-17(19(24-3)26-21(27-20)18(22)28-30)29(13-23-2)12-15-8-5-4-6-9-15;1-2/h14-16,23,30H,3-13H2,1-2H3,(H2,22,28)(H,25,26,27);2H,1H3/t14-;/m1./s1
InChIKeyXBXFUOHFOFWJHO-PFEQFJNWSA-N
XLogP2.68
TPSA144.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[cyclopropylmethyl(methyl)amino]methyl-methylamino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
CID 137283620
4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
CID 144677954
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
4-[[(1R)-1-cyclobutylethyl]amino]-6-(methylideneamino)-5-[(2-phenylpyrrolidin-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2-carboxylic acid
CID 134467795
4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
CID 137283678
6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
CID 137182945
(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
CID 134467578
(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)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123420581
2-[4-[[(1R)-1-cyclobutylethyl]amino]-5,6-dimethylpyrimidin-2-yl]propan-2-ol
CID 144678176
4-[cyclohexylmethyl(methyl)amino]-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
CID 81038134
2-(1-cyclopentylethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875671

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol (CID 144678116) is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol is C=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(CNC)CC1CCCCC1.CO.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol?
The InChIKey is XBXFUOHFOFWJHO-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H36N8O.CH4O/c1-14(16-10-7-11-16)25-20-17(19(24-3)26-21(27-20)18(22)28-30)29(13-23-2)12-15-8-5-4-6-9-15;1-2/h14-16,23,30H,3-13H2,1-2H3,(H2,22,28)(H,25,26,27);2H,1H3/t14-;/m1./s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol?
4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol has a molecular weight of 448.62 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[cyclohexylmethyl(methylaminomethyl)amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide;methanol is sourced from PubChem (CID 144678116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).