5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one

C11H18ClN3O — CID 136852203

IUPAC5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
SMILESCC(C)C(C)(C)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-7(2)11(3,4)5-13-9-8(12)10(16)15-6-14-9/h6-7H,5H2,1-4H3,(H2,13,14,15,16)
InChIKeyJIEHZWDNBNFWJD-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.52
Rot. Bonds4

About 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136852203) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
PubChem CID136852203
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
SMILESCC(C)C(C)(C)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-7(2)11(3,4)5-13-9-8(12)10(16)15-6-14-9/h6-7H,5H2,1-4H3,(H2,13,14,15,16)
InChIKeyJIEHZWDNBNFWJD-UHFFFAOYSA-N
XLogP2.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
5-chloro-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716231
5-chloro-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723582
5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723593
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750469
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136794226
5-chloro-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136824074
5-iodo-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136852204
4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136852206
5-chloro-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852214
5-chloro-4-[(1-ethylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852224

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one (CID 136852203) is 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one is CC(C)C(C)(C)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is JIEHZWDNBNFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7(2)11(3,4)5-13-9-8(12)10(16)15-6-14-9/h6-7H,5H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 243.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136852203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).