N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide

C20H25N3O3 — CID 110125744

IUPACN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-13-16(12-21-14(2)22-13)20(25)23(3)17-10-7-11-18(19(17)24)26-15-8-5-4-6-9-15/h4-6,8-9,12,17-19,24H,7,10-11H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyFIBUHMGAUGVUMU-GUDVDZBRSA-N
MW355.44 g/mol
LogP2.53
Rot. Bonds4

About N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide

N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide (PubChem CID 110125744) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide
PubChem CID110125744
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-13-16(12-21-14(2)22-13)20(25)23(3)17-10-7-11-18(19(17)24)26-15-8-5-4-6-9-15/h4-6,8-9,12,17-19,24H,7,10-11H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyFIBUHMGAUGVUMU-GUDVDZBRSA-N
XLogP2.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,4-dimethylpyrimidine-5-carboxamide
CID 110146827
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclopentyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 110158764
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide
CID 110125801
N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylpyridazine-3-carboxamide
CID 110146597
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclopentyl]-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110166179
4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide
CID 110147140
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclohexyl]-N-methyl-2-propan-2-ylpyrazole-3-carboxamide
CID 110158799
N-[(1R,2S,3S)-3-(3-fluorophenoxy)-2-hydroxycyclohexyl]-N,1-dimethylimidazole-4-carboxamide
CID 110146667
(1S,2R,6S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-6-phenoxycyclohexan-1-ol
CID 110146419
N,N,2,4-tetramethylpyrimidine-5-carboxamide
CID 126992090
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145732
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110166183

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide (CID 110125744) is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N(C)[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c(C)n1.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide?
The InChIKey is FIBUHMGAUGVUMU-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-16(12-21-14(2)22-13)20(25)23(3)17-10-7-11-18(19(17)24)26-15-8-5-4-6-9-15/h4-6,8-9,12,17-19,24H,7,10-11H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,2,4-trimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 110125744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).