5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one

C8H12ClN3O3 — CID 136870611

IUPAC5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyMQAIPJNTPALEAU-UHFFFAOYSA-N
MW233.65 g/mol
LogP-0.16
Rot. Bonds5

About 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136870611) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.65 g/mol. Its IUPAC name is 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136870611
Molecular FormulaC8H12ClN3O3
Molecular Weight233.65 g/mol
Exact Mass233.06
IUPAC Name5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyMQAIPJNTPALEAU-UHFFFAOYSA-N
XLogP-0.16
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
5-chloro-4-[(1-chloro-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870570
4-[(1-amino-3-methoxypropan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136870582
5-amino-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870603
5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870604
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870609
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870610
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871932
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901121
5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949435
5-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970372

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one (CID 136870611) is 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one is COCC(CO)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is MQAIPJNTPALEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 233.65 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136870611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).