4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one

C9H13N5O — CID 80842304

IUPAC4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
SMILESNc1nccc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C9H13N5O/c10-9-12-4-2-7(13-9)14-5-1-3-11-8(15)6-14/h2,4H,1,3,5-6H2,(H,11,15)(H2,10,12,13)
InChIKeyCTNFUTMJOWVZFW-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.61
Rot. Bonds1

About 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one

4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 80842304) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID80842304
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
SMILESNc1nccc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C9H13N5O/c10-9-12-4-2-7(13-9)14-5-1-3-11-8(15)6-14/h2,4H,1,3,5-6H2,(H,11,15)(H2,10,12,13)
InChIKeyCTNFUTMJOWVZFW-UHFFFAOYSA-N
XLogP-0.61
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one (CID 80842304) is 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one is Nc1nccc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is CTNFUTMJOWVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c10-9-12-4-2-7(13-9)14-5-1-3-11-8(15)6-14/h2,4H,1,3,5-6H2,(H,11,15)(H2,10,12,13).
What are the key properties of 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one?
4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 207.24 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 80842304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).