4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one

C12H17ClN4O — CID 80946128

IUPAC4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCCCc1nc(Cl)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H17ClN4O/c1-2-4-10-15-9(13)7-11(16-10)17-6-3-5-14-12(18)8-17/h7H,2-6,8H2,1H3,(H,14,18)
InChIKeyKHFWFUZNHKUXON-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.41
Rot. Bonds3

About 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one

4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 80946128) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID80946128
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCCCc1nc(Cl)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H17ClN4O/c1-2-4-10-15-9(13)7-11(16-10)17-6-3-5-14-12(18)8-17/h7H,2-6,8H2,1H3,(H,14,18)
InChIKeyKHFWFUZNHKUXON-UHFFFAOYSA-N
XLogP1.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one (CID 80946128) is 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one is CCCc1nc(Cl)cc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is KHFWFUZNHKUXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-2-4-10-15-9(13)7-11(16-10)17-6-3-5-14-12(18)8-17/h7H,2-6,8H2,1H3,(H,14,18).
What are the key properties of 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one?
4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 268.75 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 80946128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).