(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C17H21N3OS — CID 94441015

IUPAC(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1C1CC1
InChIInChI=1S/C17H21N3OS/c1-11-14(16(21)19(2)3)15(12-7-5-4-6-8-12)18-17(22)20(11)13-9-10-13/h4-8,13,15H,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1
InChIKeyBRAFDDAMYNUGFO-OAHLLOKOSA-N
MW315.44 g/mol
LogP2.44
Rot. Bonds3

About (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 94441015) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID94441015
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1C1CC1
InChIInChI=1S/C17H21N3OS/c1-11-14(16(21)19(2)3)15(12-7-5-4-6-8-12)18-17(22)20(11)13-9-10-13/h4-8,13,15H,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1
InChIKeyBRAFDDAMYNUGFO-OAHLLOKOSA-N
XLogP2.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 94441015) is (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@@H](c2ccccc2)NC(=S)N1C1CC1.
What is the InChIKey of (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is BRAFDDAMYNUGFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-14(16(21)19(2)3)15(12-7-5-4-6-8-12)18-17(22)20(11)13-9-10-13/h4-8,13,15H,9-10H2,1-3H3,(H,18,22)/t15-/m1/s1.
What are the key properties of (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 94441015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).