N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C27H29N5OS — CID 163248170

IUPACN-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2cccc(N(C)C)c2)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C27H29N5OS/c1-18(2)23-13-5-6-14-24(23)25-17-26(33-21-11-8-10-20(16-21)32(3)4)30-27(29-25)31-34-22-12-7-9-19(28)15-22/h5-18H,28H2,1-4H3,(H,29,30,31)
InChIKeyUDPPRXKAKNFLHV-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.83
Rot. Bonds8

About N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 163248170) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID163248170
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC NameN-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2cccc(N(C)C)c2)nc(NSc2cccc(N)c2)n1
InChIInChI=1S/C27H29N5OS/c1-18(2)23-13-5-6-14-24(23)25-17-26(33-21-11-8-10-20(16-21)32(3)4)30-27(29-25)31-34-22-12-7-9-19(28)15-22/h5-18H,28H2,1-4H3,(H,29,30,31)
InChIKeyUDPPRXKAKNFLHV-UHFFFAOYSA-N
XLogP6.83
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
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
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247024
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
6-[3-(dimethylamino)phenoxy]-2-propan-2-ylpyrimidin-4-amine
CID 80962777
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
CID 163246691
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
CID 163246970
N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
CID 163247217
N,N-dimethyl-3-[[6-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]aniline
CID 62322084

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 163248170) is N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is CC(C)c1ccccc1-c1cc(Oc2cccc(N(C)C)c2)nc(NSc2cccc(N)c2)n1.
What is the InChIKey of N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is UDPPRXKAKNFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-18(2)23-13-5-6-14-24(23)25-17-26(33-21-11-8-10-20(16-21)32(3)4)30-27(29-25)31-34-22-12-7-9-19(28)15-22/h5-18H,28H2,1-4H3,(H,29,30,31).
What are the key properties of N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 471.63 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 163248170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).