4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one

C8H13N3O3 — CID 136956712

IUPAC4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C8H13N3O3/c1-5-9-7(2-8(14)10-5)11-6(3-12)4-13/h2,6,12-13H,3-4H2,1H3,(H2,9,10,11,14)
InChIKeyHPNVOPISTLPKRK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.16
Rot. Bonds4

About 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one

4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956712) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
PubChem CID136956712
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C8H13N3O3/c1-5-9-7(2-8(14)10-5)11-6(3-12)4-13/h2,6,12-13H,3-4H2,1H3,(H2,9,10,11,14)
InChIKeyHPNVOPISTLPKRK-UHFFFAOYSA-N
XLogP-1.16
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one (CID 136956712) is 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC(CO)CO)cc(=O)[nH]1.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HPNVOPISTLPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5-9-7(2-8(14)10-5)11-6(3-12)4-13/h2,6,12-13H,3-4H2,1H3,(H2,9,10,11,14).
What are the key properties of 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one?
4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).