(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C12H21N3O3 — CID 95214954

IUPAC(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCOCCNC(=O)C1=C(C)NC(=O)N[C@H]1C
InChIInChI=1S/C12H21N3O3/c1-4-6-18-7-5-13-11(16)10-8(2)14-12(17)15-9(10)3/h8H,4-7H2,1-3H3,(H,13,16)(H2,14,15,17)/t8-/m0/s1
InChIKeyFEHIZNDPRITSHA-QMMMGPOBSA-N
MW255.32 g/mol
LogP0.50
Rot. Bonds6

About (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95214954) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95214954
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCOCCNC(=O)C1=C(C)NC(=O)N[C@H]1C
InChIInChI=1S/C12H21N3O3/c1-4-6-18-7-5-13-11(16)10-8(2)14-12(17)15-9(10)3/h8H,4-7H2,1-3H3,(H,13,16)(H2,14,15,17)/t8-/m0/s1
InChIKeyFEHIZNDPRITSHA-QMMMGPOBSA-N
XLogP0.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95214954) is (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCCOCCNC(=O)C1=C(C)NC(=O)N[C@H]1C.
What is the InChIKey of (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FEHIZNDPRITSHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-6-18-7-5-13-11(16)10-8(2)14-12(17)15-9(10)3/h8H,4-7H2,1-3H3,(H,13,16)(H2,14,15,17)/t8-/m0/s1.
What are the key properties of (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95214954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).