5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 136975911

IUPAC5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(COC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-6(4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIINIKTFRQSRUMD-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.26
Rot. Bonds5

About 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136975911) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136975911
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(COC)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-6(4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIINIKTFRQSRUMD-UHFFFAOYSA-N
XLogP1.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896832
5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975764
5-chloro-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586296
5-chloro-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586306
5-chloro-4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586325
5-chloro-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586335
5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586380
5-chloro-2-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrimidin-6-one
CID 133663753
5-chloro-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696627
5-chloro-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696637
5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136713912
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one (CID 136975911) is 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one is CCC(COC)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is IINIKTFRQSRUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-3-6(4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).