N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide

C20H25N5O2 — CID 112847815

IUPACN-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)c1
InChIInChI=1S/C20H25N5O2/c1-14-21-18(20(27)25-10-5-3-4-6-11-25)13-19(22-14)24-17-9-7-8-16(12-17)23-15(2)26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyKBODKYURHNJJLI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.50
Rot. Bonds4

About N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112847815) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112847815
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)c1
InChIInChI=1S/C20H25N5O2/c1-14-21-18(20(27)25-10-5-3-4-6-11-25)13-19(22-14)24-17-9-7-8-16(12-17)23-15(2)26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyKBODKYURHNJJLI-UHFFFAOYSA-N
XLogP3.50
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
6-(3-acetamidoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848448
[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367097
6-(3-acetamidoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849955
N-[3-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112877486
[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 112847815) is N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)c1.
What is the InChIKey of N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is KBODKYURHNJJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14-21-18(20(27)25-10-5-3-4-6-11-25)13-19(22-14)24-17-9-7-8-16(12-17)23-15(2)26/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,23,26)(H,21,22,24).
What are the key properties of N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 367.45 g/mol, XLogP of 3.50, 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)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112847815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).