4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one

C11H19ClN4O — CID 136857347

IUPAC4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(CCCN)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H19ClN4O/c1-11(2,4-3-5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyKDOYEJQNYBLPQH-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.60
Rot. Bonds6

About 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136857347) has the molecular formula C11H19ClN4O and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136857347
Molecular FormulaC11H19ClN4O
Molecular Weight258.75 g/mol
Exact Mass258.12
IUPAC Name4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(CCCN)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H19ClN4O/c1-11(2,4-3-5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyKDOYEJQNYBLPQH-UHFFFAOYSA-N
XLogP1.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136857347) is 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one is CC(C)(CCCN)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is KDOYEJQNYBLPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O/c1-11(2,4-3-5-13)6-14-9-8(12)10(17)16-7-15-9/h7H,3-6,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 258.75 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2,2-dimethylpentyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136857347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).