2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

C20H31F2N5O3 — CID 137399562

IUPAC2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)N[C@H](C)COC(F)F)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C20H31F2N5O3/c1-3-4-9-23-20-25-11-16(18(29)26-13(2)12-30-19(21)22)17(27-20)24-10-14-5-7-15(28)8-6-14/h10-11,13-15,19,28H,3-9,12H2,1-2H3,(H,26,29)(H,23,25,27)/b24-10+/t13-,14?,15?/m1/s1
InChIKeyHYXVOCOCAOWHRJ-ZLEMJVQOSA-N
MW427.50 g/mol
LogP3.30
Rot. Bonds11

About 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide (PubChem CID 137399562) has the molecular formula C20H31F2N5O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
PubChem CID137399562
Molecular FormulaC20H31F2N5O3
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC Name2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)N[C@H](C)COC(F)F)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C20H31F2N5O3/c1-3-4-9-23-20-25-11-16(18(29)26-13(2)12-30-19(21)22)17(27-20)24-10-14-5-7-15(28)8-6-14/h10-11,13-15,19,28H,3-9,12H2,1-2H3,(H,26,29)(H,23,25,27)/b24-10+/t13-,14?,15?/m1/s1
InChIKeyHYXVOCOCAOWHRJ-ZLEMJVQOSA-N
XLogP3.30
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 137399120
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399075
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 137399665
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137399625
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 137399083
methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
CID 123900835
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142512727

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide (CID 137399562) is 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)N[C@H](C)COC(F)F)c(/N=C/C2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The InChIKey is HYXVOCOCAOWHRJ-ZLEMJVQOSA-N. The full InChI is InChI=1S/C20H31F2N5O3/c1-3-4-9-23-20-25-11-16(18(29)26-13(2)12-30-19(21)22)17(27-20)24-10-14-5-7-15(28)8-6-14/h10-11,13-15,19,28H,3-9,12H2,1-2H3,(H,26,29)(H,23,25,27)/b24-10+/t13-,14?,15?/m1/s1.
What are the key properties of 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).