(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H29N3O2S — CID 1007429

IUPAC(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1
InChIInChI=1S/C27H29N3O2S/c1-16(2)15-32-23-14-13-21(19-10-6-7-11-20(19)23)25-24(18(4)28-27(33)30-25)26(31)29-22-12-8-5-9-17(22)3/h5-14,16,25H,15H2,1-4H3,(H,29,31)(H2,28,30,33)/t25-/m1/s1
InChIKeyIAPJALYAMORFNO-RUZDIDTESA-N
MW459.62 g/mol
LogP5.61
Rot. Bonds6

About (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1007429) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1007429
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1
InChIInChI=1S/C27H29N3O2S/c1-16(2)15-32-23-14-13-21(19-10-6-7-11-20(19)23)25-24(18(4)28-27(33)30-25)26(31)29-22-12-8-5-9-17(22)3/h5-14,16,25H,15H2,1-4H3,(H,29,31)(H2,28,30,33)/t25-/m1/s1
InChIKeyIAPJALYAMORFNO-RUZDIDTESA-N
XLogP5.61
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N,6-dimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327063
(4S)-6-methyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1007442
(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6547228
(4S)-4-(2,5-dimethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1000122
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460603
(4S)-4-(2,3-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1390231
(4R)-4-(4-ethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 832291
4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 53277852
methyl (4S)-4-(4-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 838219
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
(4S)-4-(4-fluorophenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1038174

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1007429) is (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1.
What is the InChIKey of (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IAPJALYAMORFNO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-16(2)15-32-23-14-13-21(19-10-6-7-11-20(19)23)25-24(18(4)28-27(33)30-25)26(31)29-22-12-8-5-9-17(22)3/h5-14,16,25H,15H2,1-4H3,(H,29,31)(H2,28,30,33)/t25-/m1/s1.
What are the key properties of (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1007429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).