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

C19H23N5O2 — CID 109355648

IUPACN-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)ncn2)c1
InChIInChI=1S/C19H23N5O2/c1-14(25)22-15-7-6-8-16(11-15)23-18-12-17(20-13-21-18)19(26)24-9-4-2-3-5-10-24/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyQXKOWCJMZBNKTL-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.19
Rot. Bonds4

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

N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 109355648) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID109355648
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)ncn2)c1
InChIInChI=1S/C19H23N5O2/c1-14(25)22-15-7-6-8-16(11-15)23-18-12-17(20-13-21-18)19(26)24-9-4-2-3-5-10-24/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyQXKOWCJMZBNKTL-UHFFFAOYSA-N
XLogP3.19
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112847815
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750
6-(3-acetamidoanilino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109342093
[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
6-(3-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355847

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 109355648) is N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)ncn2)c1.
What is the InChIKey of N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is QXKOWCJMZBNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14(25)22-15-7-6-8-16(11-15)23-18-12-17(20-13-21-18)19(26)24-9-4-2-3-5-10-24/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 353.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 109355648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).