(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C28H27ClFN3O5S — CID 94854806

IUPAC(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCc3ccccc3F)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C28H27ClFN3O5S/c1-15-25(27(34)32-20-13-22(35-2)18(29)12-23(20)36-3)26(33-28(39)31-15)16-9-10-21(24(11-16)37-4)38-14-17-7-5-6-8-19(17)30/h5-13,26H,14H2,1-4H3,(H,32,34)(H2,31,33,39)/t26-/m0/s1
InChIKeyICRVEPPITZWMRP-SANMLTNESA-N
MW572.06 g/mol
LogP5.52
Rot. Bonds9

About (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 94854806) has the molecular formula C28H27ClFN3O5S and a molecular weight of 572.06 g/mol. Its IUPAC name is (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID94854806
Molecular FormulaC28H27ClFN3O5S
Molecular Weight572.06 g/mol
Exact Mass571.13
IUPAC Name(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCc3ccccc3F)c(OC)c2)c(OC)cc1Cl
InChIInChI=1S/C28H27ClFN3O5S/c1-15-25(27(34)32-20-13-22(35-2)18(29)12-23(20)36-3)26(33-28(39)31-15)16-9-10-21(24(11-16)37-4)38-14-17-7-5-6-8-19(17)30/h5-13,26H,14H2,1-4H3,(H,32,34)(H2,31,33,39)/t26-/m0/s1
InChIKeyICRVEPPITZWMRP-SANMLTNESA-N
XLogP5.52
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800183
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460929
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
methyl (4R)-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51563547
(4R)-4-(3-bromophenyl)-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128013
propyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846413
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886282

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 94854806) is (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OCc3ccccc3F)c(OC)c2)c(OC)cc1Cl.
What is the InChIKey of (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ICRVEPPITZWMRP-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClFN3O5S/c1-15-25(27(34)32-20-13-22(35-2)18(29)12-23(20)36-3)26(33-28(39)31-15)16-9-10-21(24(11-16)37-4)38-14-17-7-5-6-8-19(17)30/h5-13,26H,14H2,1-4H3,(H,32,34)(H2,31,33,39)/t26-/m0/s1.
What are the key properties of (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 572.06 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 94854806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).