N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide

C18H23N5O — CID 112864653

IUPACN-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1
InChIInChI=1S/C18H23N5O/c1-14(24)21-15-7-6-8-16(11-15)22-17-12-18(20-13-19-17)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,21,24)(H,19,20,22)
InChIKeyICLKZSWVJFPHMX-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.56
Rot. Bonds4

About N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112864653) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112864653
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1
InChIInChI=1S/C18H23N5O/c1-14(24)21-15-7-6-8-16(11-15)22-17-12-18(20-13-19-17)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,21,24)(H,19,20,22)
InChIKeyICLKZSWVJFPHMX-UHFFFAOYSA-N
XLogP3.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 112864653) is N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1.
What is the InChIKey of N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is ICLKZSWVJFPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14(24)21-15-7-6-8-16(11-15)22-17-12-18(20-13-19-17)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,21,24)(H,19,20,22).
What are the key properties of N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 325.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112864653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).