4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C23H31N3O2 — CID 158975215

IUPAC4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C2(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C23H31N3O2/c1-22(2,3)16-9-7-15(8-10-16)17(23(4)11-12-23)13-19(27)18-14-20(28)25-21(24-18)26(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,24,25,28)/t17-/m0/s1
InChIKeyJOHOUXBTTXTCHD-KRWDZBQOSA-N
MW381.52 g/mol
LogP4.29
Rot. Bonds6

About 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 158975215) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID158975215
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C2(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C23H31N3O2/c1-22(2,3)16-9-7-15(8-10-16)17(23(4)11-12-23)13-19(27)18-14-20(28)25-21(24-18)26(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,24,25,28)/t17-/m0/s1
InChIKeyJOHOUXBTTXTCHD-KRWDZBQOSA-N
XLogP4.29
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 158975215) is 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1nc(C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C2(C)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is JOHOUXBTTXTCHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-22(2,3)16-9-7-15(8-10-16)17(23(4)11-12-23)13-19(27)18-14-20(28)25-21(24-18)26(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,24,25,28)/t17-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 381.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-tert-butylphenyl)-3-(1-methylcyclopropyl)propanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 158975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).