4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

C12H18N4O3 — CID 110108048

IUPAC4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)nc(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c1-7-4-8(14-12(19)13-7)11(18)16-5-9(15(2)3)10(17)6-16/h4,9-10,17H,5-6H2,1-3H3,(H,13,14,19)/t9-,10-/m1/s1
InChIKeyVUMGAFJKKKVNME-NXEZZACHSA-N
MW266.30 g/mol
LogP-1.17
Rot. Bonds2

About 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 110108048) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID110108048
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)nc(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c1-7-4-8(14-12(19)13-7)11(18)16-5-9(15(2)3)10(17)6-16/h4,9-10,17H,5-6H2,1-3H3,(H,13,14,19)/t9-,10-/m1/s1
InChIKeyVUMGAFJKKKVNME-NXEZZACHSA-N
XLogP-1.17
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 110108048) is 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)nc(=O)[nH]1.
What is the InChIKey of 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is VUMGAFJKKKVNME-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7-4-8(14-12(19)13-7)11(18)16-5-9(15(2)3)10(17)6-16/h4,9-10,17H,5-6H2,1-3H3,(H,13,14,19)/t9-,10-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 266.30 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 110108048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).