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

C10H16ClN3O2 — CID 136857357

IUPAC5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CCO)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-10(2,3-4-15)5-12-8-7(11)9(16)14-6-13-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyUQXKMLVRFCJUFR-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.24
Rot. Bonds5

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

5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136857357) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136857357
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CCO)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-10(2,3-4-15)5-12-8-7(11)9(16)14-6-13-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyUQXKMLVRFCJUFR-UHFFFAOYSA-N
XLogP1.24
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703825
5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723593
5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723603
5-chloro-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756215
5-chloro-4-[5-hydroxypentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136766325
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
5-chloro-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772470
5-chloro-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847979
5-amino-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857350
5-bromo-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857351
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857355
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (CID 136857357) is 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is CC(C)(CCO)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is UQXKMLVRFCJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-10(2,3-4-15)5-12-8-7(11)9(16)14-6-13-8/h6,15H,3-5H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 245.71 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136857357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).