4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one

C17H26N4O — CID 56864604

IUPAC4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nccc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C17H26N4O/c1-12(2)15-11-20(16-6-8-18-13(3)19-16)9-7-17(22)21(15)10-14-4-5-14/h6,8,12,14-15H,4-5,7,9-11H2,1-3H3
InChIKeyHVUXXBFXWQLHJH-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.26
Rot. Bonds4

About 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56864604) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56864604
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nccc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C17H26N4O/c1-12(2)15-11-20(16-6-8-18-13(3)19-16)9-7-17(22)21(15)10-14-4-5-14/h6,8,12,14-15H,4-5,7,9-11H2,1-3H3
InChIKeyHVUXXBFXWQLHJH-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56864604) is 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1nccc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is HVUXXBFXWQLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12(2)15-11-20(16-6-8-18-13(3)19-16)9-7-17(22)21(15)10-14-4-5-14/h6,8,12,14-15H,4-5,7,9-11H2,1-3H3.
What are the key properties of 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 302.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(2-methylpyrimidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56864604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).