(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H20N4O3S — CID 8872102

IUPAC(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-18(20(26)24-15-5-9-16(27-2)10-6-15)19(25-21(29)23-13)14-3-7-17(8-4-14)28-12-11-22/h3-10,19H,12H2,1-2H3,(H,24,26)(H2,23,25,29)/t19-/m0/s1
InChIKeyXGFFRARZMYQEKC-IBGZPJMESA-N
MW408.48 g/mol
LogP3.03
Rot. Bonds6

About (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8872102) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8872102
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-18(20(26)24-15-5-9-16(27-2)10-6-15)19(25-21(29)23-13)14-3-7-17(8-4-14)28-12-11-22/h3-10,19H,12H2,1-2H3,(H,24,26)(H2,23,25,29)/t19-/m0/s1
InChIKeyXGFFRARZMYQEKC-IBGZPJMESA-N
XLogP3.03
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
(4R)-N-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6967864
N-(4-ethoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3123371
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872097
(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8872102) is (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XGFFRARZMYQEKC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-18(20(26)24-15-5-9-16(27-2)10-6-15)19(25-21(29)23-13)14-3-7-17(8-4-14)28-12-11-22/h3-10,19H,12H2,1-2H3,(H,24,26)(H2,23,25,29)/t19-/m0/s1.
What are the key properties of (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8872102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).