1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea

C19H27N5OS — CID 100565336

IUPAC1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C19H27N5OS/c1-5-7-13(3)21-19(26)24-18-20-14(4)12-17(23-18)22-15-8-10-16(11-9-15)25-6-2/h8-13H,5-7H2,1-4H3,(H3,20,21,22,23,24,26)/t13-/m1/s1
InChIKeyUCVCDMVRTRYGHD-CYBMUJFWSA-N
MW373.53 g/mol
LogP4.40
Rot. Bonds8

About 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea (PubChem CID 100565336) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
PubChem CID100565336
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C19H27N5OS/c1-5-7-13(3)21-19(26)24-18-20-14(4)12-17(23-18)22-15-8-10-16(11-9-15)25-6-2/h8-13H,5-7H2,1-4H3,(H3,20,21,22,23,24,26)/t13-/m1/s1
InChIKeyUCVCDMVRTRYGHD-CYBMUJFWSA-N
XLogP4.40
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
CID 100564852
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133203178
1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
4-N-butyl-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908206
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908592
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
2-N-(2,4-dimethoxyphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930871
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea?
The IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea (CID 100565336) is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea?
The canonical SMILES for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea is CCC[C@@H](C)NC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1.
What is the InChIKey of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea?
The InChIKey is UCVCDMVRTRYGHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-5-7-13(3)21-19(26)24-18-20-14(4)12-17(23-18)22-15-8-10-16(11-9-15)25-6-2/h8-13H,5-7H2,1-4H3,(H3,20,21,22,23,24,26)/t13-/m1/s1.
What are the key properties of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea?
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea has a molecular weight of 373.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea is sourced from PubChem (CID 100565336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).