4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one

C9H15ClN4O2 — CID 136805763

IUPAC4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCOCC(N)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyOUBHLMSASOULIY-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.20
Rot. Bonds6

About 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136805763) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136805763
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Name4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCOCC(N)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H15ClN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyOUBHLMSASOULIY-UHFFFAOYSA-N
XLogP0.20
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696637
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
4-[(3-amino-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805756
4-[(3-amino-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805757
5-amino-4-[(3-amino-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805760
4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136805762
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
4-[(1-amino-3-methoxypropan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136870582
5-chloro-4-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901078
4-[(4-amino-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901087
4-[(4-amino-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901088
4-[(4-amino-1-methoxybutan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136901098

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136805763) is 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one is COCC(N)CCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is OUBHLMSASOULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O2/c1-16-4-6(11)2-3-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 246.70 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methoxybutyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).