N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide

C21H29N5O — CID 97148333

IUPACN-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cn1
InChIInChI=1S/C21H29N5O/c1-2-22-21-24-14-18(15-25-21)20(27)23-16-19(17-10-6-5-7-11-17)26-12-8-3-4-9-13-26/h5-7,10-11,14-15,19H,2-4,8-9,12-13,16H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyZEJHLGQYOHYDGB-IBGZPJMESA-N
MW367.50 g/mol
LogP3.26
Rot. Bonds7

About N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide

N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide (PubChem CID 97148333) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
PubChem CID97148333
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cn1
InChIInChI=1S/C21H29N5O/c1-2-22-21-24-14-18(15-25-21)20(27)23-16-19(17-10-6-5-7-11-17)26-12-8-3-4-9-13-26/h5-7,10-11,14-15,19H,2-4,8-9,12-13,16H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyZEJHLGQYOHYDGB-IBGZPJMESA-N
XLogP3.26
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]pyrimidine-5-carboxamide
CID 97114625
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
N-[(2R)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 97187717
2-ethyl-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]pyrimidine-5-carboxamide
CID 72935954
2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 77093282
2-methyl-6-oxo-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrimidine-5-carboxamide
CID 99946846
3-(ethylsulfamoyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55462512
4-(acetamidomethyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 31331095
2-ethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 45155494

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide (CID 97148333) is N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide is CCNc1ncc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cn1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The InChIKey is ZEJHLGQYOHYDGB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-22-21-24-14-18(15-25-21)20(27)23-16-19(17-10-6-5-7-11-17)26-12-8-3-4-9-13-26/h5-7,10-11,14-15,19H,2-4,8-9,12-13,16H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 97148333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).