4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

C10H14ClN5O — CID 100652961

IUPAC4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ncnc(N)c2Cl)CC1=O
InChIInChI=1S/C10H14ClN5O/c1-15-3-2-4-16(5-7(15)17)10-8(11)9(12)13-6-14-10/h6H,2-5H2,1H3,(H2,12,13,14)
InChIKeyBHTATRWTEDJWRD-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.38
Rot. Bonds1

About 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 100652961) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID100652961
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ncnc(N)c2Cl)CC1=O
InChIInChI=1S/C10H14ClN5O/c1-15-3-2-4-16(5-7(15)17)10-8(11)9(12)13-6-14-10/h6H,2-5H2,1H3,(H2,12,13,14)
InChIKeyBHTATRWTEDJWRD-UHFFFAOYSA-N
XLogP0.38
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 100652961) is 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ncnc(N)c2Cl)CC1=O.
What is the InChIKey of 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is BHTATRWTEDJWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-15-3-2-4-16(5-7(15)17)10-8(11)9(12)13-6-14-10/h6H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 255.71 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 100652961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).