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

C19H27N5O2S — CID 100565275

IUPAC1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C19H27N5O2S/c1-4-25-12-6-11-20-19(27)24-18-21-14(3)13-17(23-18)22-15-7-9-16(10-8-15)26-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H3,20,21,22,23,24,27)
InChIKeyOBERPTUXFLQKDK-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.64
Rot. Bonds10

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

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea (PubChem CID 100565275) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
PubChem CID100565275
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C19H27N5O2S/c1-4-25-12-6-11-20-19(27)24-18-21-14(3)13-17(23-18)22-15-7-9-16(10-8-15)26-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H3,20,21,22,23,24,27)
InChIKeyOBERPTUXFLQKDK-UHFFFAOYSA-N
XLogP3.64
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
CID 100565336
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133203178
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
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
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
N'-(4-ethoxyphenyl)-N-(3-ethoxypropyl)oxamide
CID 2205364
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea (CID 100565275) is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1nc(C)cc(Nc2ccc(OCC)cc2)n1.
What is the InChIKey of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is OBERPTUXFLQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-25-12-6-11-20-19(27)24-18-21-14(3)13-17(23-18)22-15-7-9-16(10-8-15)26-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H3,20,21,22,23,24,27).
What are the key properties of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea?
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 389.53 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 100565275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).