N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

C25H29N5O — CID 131893516

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCc1nc(-c2cccnc2)ncc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C25H29N5O/c1-19-22(17-27-24(29-19)21-12-9-13-26-16-21)25(31)28-18-23(20-10-5-4-6-11-20)30-14-7-2-3-8-15-30/h4-6,9-13,16-17,23H,2-3,7-8,14-15,18H2,1H3,(H,28,31)
InChIKeyVVTRYXCZMJLDRF-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.19
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide (PubChem CID 131893516) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
PubChem CID131893516
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
SMILESCc1nc(-c2cccnc2)ncc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C25H29N5O/c1-19-22(17-27-24(29-19)21-12-9-13-26-16-21)25(31)28-18-23(20-10-5-4-6-11-20)30-14-7-2-3-8-15-30/h4-6,9-13,16-17,23H,2-3,7-8,14-15,18H2,1H3,(H,28,31)
InChIKeyVVTRYXCZMJLDRF-UHFFFAOYSA-N
XLogP4.19
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
CID 125168048
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
2-methyl-6-oxo-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrimidine-5-carboxamide
CID 99946846
2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 77093282
N-[(2R)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 97187717
2-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)furan-3-carboxamide
CID 131907416
1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone
CID 135114479
5-methoxy-2-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 146042975
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 74251449
1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
CID 118775624
2-ethyl-4-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 74246411

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide (CID 131893516) is N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide is Cc1nc(-c2cccnc2)ncc1C(=O)NCC(c1ccccc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
The InChIKey is VVTRYXCZMJLDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-19-22(17-27-24(29-19)21-12-9-13-26-16-21)25(31)28-18-23(20-10-5-4-6-11-20)30-14-7-2-3-8-15-30/h4-6,9-13,16-17,23H,2-3,7-8,14-15,18H2,1H3,(H,28,31).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 131893516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).