N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C29H32N4OS — CID 163247024

IUPACN-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCc1ccccc1Oc1nc(NSc2cccc(N)c2)nc(-c2ccccc2C(C)C)c1C(C)C
InChIInChI=1S/C29H32N4OS/c1-18(2)23-14-7-8-15-24(23)27-26(19(3)4)28(34-25-16-9-6-11-20(25)5)32-29(31-27)33-35-22-13-10-12-21(30)17-22/h6-19H,30H2,1-5H3,(H,31,32,33)
InChIKeyLZUQLCXRTVWTLX-UHFFFAOYSA-N
MW484.67 g/mol
LogP8.19
Rot. Bonds8

About N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 163247024) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID163247024
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC NameN-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCc1ccccc1Oc1nc(NSc2cccc(N)c2)nc(-c2ccccc2C(C)C)c1C(C)C
InChIInChI=1S/C29H32N4OS/c1-18(2)23-14-7-8-15-24(23)27-26(19(3)4)28(34-25-16-9-6-11-20(25)5)32-29(31-27)33-35-22-13-10-12-21(30)17-22/h6-19H,30H2,1-5H3,(H,31,32,33)
InChIKeyLZUQLCXRTVWTLX-UHFFFAOYSA-N
XLogP8.19
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163248170
N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 167004955
N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163246939
methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
CID 163246970
N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
CID 163247535
5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247316
N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
CID 163247217
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
CID 163246934
3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 169233092
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247824

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 163247024) is N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is Cc1ccccc1Oc1nc(NSc2cccc(N)c2)nc(-c2ccccc2C(C)C)c1C(C)C.
What is the InChIKey of N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is LZUQLCXRTVWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-18(2)23-14-7-8-15-24(23)27-26(19(3)4)28(34-25-16-9-6-11-20(25)5)32-29(31-27)33-35-22-13-10-12-21(30)17-22/h6-19H,30H2,1-5H3,(H,31,32,33).
What are the key properties of N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 484.67 g/mol, XLogP of 8.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 163247024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).