4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one

C13H19N5O2 — CID 91778916

IUPAC4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESNc1nc(C2CC(O)C2)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C13H19N5O2/c14-13-16-10(8-4-9(19)5-8)6-11(17-13)18-3-1-2-15-12(20)7-18/h6,8-9,19H,1-5,7H2,(H,15,20)(H2,14,16,17)
InChIKeyKJVWBLJXKUAZMF-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.38
Rot. Bonds2

About 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one

4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 91778916) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID91778916
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESNc1nc(C2CC(O)C2)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C13H19N5O2/c14-13-16-10(8-4-9(19)5-8)6-11(17-13)18-3-1-2-15-12(20)7-18/h6,8-9,19H,1-5,7H2,(H,15,20)(H2,14,16,17)
InChIKeyKJVWBLJXKUAZMF-UHFFFAOYSA-N
XLogP-0.38
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 91778916) is 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one is Nc1nc(C2CC(O)C2)cc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is KJVWBLJXKUAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-13-16-10(8-4-9(19)5-8)6-11(17-13)18-3-1-2-15-12(20)7-18/h6,8-9,19H,1-5,7H2,(H,15,20)(H2,14,16,17).
What are the key properties of 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 277.33 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 91778916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).