2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol

C35H32ClN5O2S — CID 174000978

IUPAC2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Oc2cc(Cl)nc(NSC(=CN)/C=N/C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C35H32ClN5O2S/c1-34(2,42)25-18-20-29(21-19-25)43-32-22-31(36)39-33(40-32)41-44-30(23-37)24-38-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24,42H,37H2,1-2H3,(H,39,40,41)/b30-23?,38-24+
InChIKeyXTTHFLNXDQUZQI-AFZGBVLXSA-N
MW622.19 g/mol
LogP8.07
Rot. Bonds11

About 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol

2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol (PubChem CID 174000978) has the molecular formula C35H32ClN5O2S and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol
PubChem CID174000978
Molecular FormulaC35H32ClN5O2S
Molecular Weight622.19 g/mol
Exact Mass621.20
IUPAC Name2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Oc2cc(Cl)nc(NSC(=CN)/C=N/C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C35H32ClN5O2S/c1-34(2,42)25-18-20-29(21-19-25)43-32-22-31(36)39-33(40-32)41-44-30(23-37)24-38-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24,42H,37H2,1-2H3,(H,39,40,41)/b30-23?,38-24+
InChIKeyXTTHFLNXDQUZQI-AFZGBVLXSA-N
XLogP8.07
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.19
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]propan-2-ol
CID 163247823
N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine
CID 174001026
[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
CID 163247468
4-(4-tert-butylphenoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80944176
magnesium;hydride;2-phenylpropan-2-ol
CID 175301380
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
2-tert-butyl-4-chloro-6-(4-chlorophenoxy)pyrimidine
CID 80949039
N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-[3-methoxy-2-(4-methylpentyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-amine
CID 174001046
N-[4-[4-[1-[4-(4-acetamidophenoxy)phenyl]-1-phenylethyl]phenoxy]phenyl]acetamide
CID 51064300
2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine
CID 102396222
1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(2-phenylbutan-2-yl)urea
CID 86947737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The IUPAC name of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol (CID 174000978) is 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol is CC(C)(O)c1ccc(Oc2cc(Cl)nc(NSC(=CN)/C=N/C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The InChIKey is XTTHFLNXDQUZQI-AFZGBVLXSA-N. The full InChI is InChI=1S/C35H32ClN5O2S/c1-34(2,42)25-18-20-29(21-19-25)43-32-22-31(36)39-33(40-32)41-44-30(23-37)24-38-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24,42H,37H2,1-2H3,(H,39,40,41)/b30-23?,38-24+.
What are the key properties of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol has a molecular weight of 622.19 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol is sourced from PubChem (CID 174000978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).