(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one

C17H25N3O2 — CID 95230398

IUPAC(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C
InChIInChI=1S/C17H25N3O2/c1-5-8-17(9-6-2)10-7-11-20(17)15(21)14-12(3)18-16(22)19-13(14)4/h5-6,12H,1-2,7-11H2,3-4H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyJCSZEZZHNIZPAG-LBPRGKRZSA-N
MW303.41 g/mol
LogP2.48
Rot. Bonds5

About (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 95230398) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID95230398
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C
InChIInChI=1S/C17H25N3O2/c1-5-8-17(9-6-2)10-7-11-20(17)15(21)14-12(3)18-16(22)19-13(14)4/h5-6,12H,1-2,7-11H2,3-4H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyJCSZEZZHNIZPAG-LBPRGKRZSA-N
XLogP2.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 95230398) is (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one is C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C.
What is the InChIKey of (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is JCSZEZZHNIZPAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-5-8-17(9-6-2)10-7-11-20(17)15(21)14-12(3)18-16(22)19-13(14)4/h5-6,12H,1-2,7-11H2,3-4H3,(H2,18,19,22)/t12-/m0/s1.
What are the key properties of (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 303.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 95230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).