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

C16H25N5O — CID 56861956

IUPAC1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(c2ccnc(N)n2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H25N5O/c1-11(2)13-10-20(14-5-7-18-16(17)19-14)8-6-15(22)21(13)9-12-3-4-12/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyWUPOFEPZVCZEJU-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.53
Rot. Bonds4

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

1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56861956) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56861956
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(c2ccnc(N)n2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H25N5O/c1-11(2)13-10-20(14-5-7-18-16(17)19-14)8-6-15(22)21(13)9-12-3-4-12/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyWUPOFEPZVCZEJU-UHFFFAOYSA-N
XLogP1.53
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56861956) is 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(c2ccnc(N)n2)CCC(=O)N1CC1CC1.
What is the InChIKey of 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is WUPOFEPZVCZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11(2)13-10-20(14-5-7-18-16(17)19-14)8-6-15(22)21(13)9-12-3-4-12/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 303.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-4-yl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56861956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).