[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C24H19BrN2O3S — CID 1302507

IUPAC[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C24H19BrN2O3S/c1-30-18-13-16(12-17(25)23(18)29)21-19(22(28)15-10-6-3-7-11-15)20(26-24(31)27-21)14-8-4-2-5-9-14/h2-13,21,29H,1H3,(H2,26,27,31)/t21-/m1/s1
InChIKeyTTZHCRXNPUQLBH-OAQYLSRUSA-N
MW495.40 g/mol
LogP4.98
Rot. Bonds5

About [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 1302507) has the molecular formula C24H19BrN2O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID1302507
Molecular FormulaC24H19BrN2O3S
Molecular Weight495.40 g/mol
Exact Mass494.03
IUPAC Name[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C24H19BrN2O3S/c1-30-18-13-16(12-17(25)23(18)29)21-19(22(28)15-10-6-3-7-11-15)20(26-24(31)27-21)14-8-4-2-5-9-14/h2-13,21,29H,1H3,(H2,26,27,31)/t21-/m1/s1
InChIKeyTTZHCRXNPUQLBH-OAQYLSRUSA-N
XLogP4.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
CID 51558480
2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide
CID 1302579
[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 2172101
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
[4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone
CID 167993392
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092233
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10139456

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 1302507) is [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O.
What is the InChIKey of [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is TTZHCRXNPUQLBH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19BrN2O3S/c1-30-18-13-16(12-17(25)23(18)29)21-19(22(28)15-10-6-3-7-11-15)20(26-24(31)27-21)14-8-4-2-5-9-14/h2-13,21,29H,1H3,(H2,26,27,31)/t21-/m1/s1.
What are the key properties of [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 495.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 1302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).