azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone

C16H26N4O — CID 109321261

IUPACazepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C16H26N4O/c1-4-12(2)17-16-18-13(3)11-14(19-16)15(21)20-9-7-5-6-8-10-20/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyHMBSPXPCOONPQW-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.01
Rot. Bonds4

About azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone (PubChem CID 109321261) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
PubChem CID109321261
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Nameazepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C16H26N4O/c1-4-12(2)17-16-18-13(3)11-14(19-16)15(21)20-9-7-5-6-8-10-20/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyHMBSPXPCOONPQW-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109321235
4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109321194
[6-[[(2R)-butan-2-yl]amino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458122
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109321239
azocan-1-yl-(2-hydrazinyl-6-methylpyrimidin-4-yl)methanone
CID 114220533
2-(butan-2-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319063
azepan-1-yl-[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334510
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321826
(2-chloro-6-methylpyrimidin-4-yl)-piperidin-1-ylmethanone
CID 102538212
azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334442

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone (CID 109321261) is azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone is CCC(C)Nc1nc(C)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone?
The InChIKey is HMBSPXPCOONPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-12(2)17-16-18-13(3)11-14(19-16)15(21)20-9-7-5-6-8-10-20/h11-12H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109321261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).