5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one

C11H18ClN3O — CID 136971338

IUPAC5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CC)(CC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,6-3)15-9-8(12)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyRPERGKYEEVFZCT-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.80
Rot. Bonds5

About 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136971338) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136971338
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CC)(CC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,6-3)15-9-8(12)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyRPERGKYEEVFZCT-UHFFFAOYSA-N
XLogP2.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671887
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750469
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
4-[(1-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
5-iodo-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757521
5-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757525
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
4-[(1-amino-4-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136848625
5-chloro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one (CID 136971338) is 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one is CCC(CC)(CC)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is RPERGKYEEVFZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-11(5-2,6-3)15-9-8(12)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 243.74 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-ethylpentan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).