4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine

C35H50N8S — CID 144818006

IUPAC4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1cc(C2CCC2c2ccccc2)nc(NCCC)n1.CCCNc1nccc(SCCN)n1.c1ccccc1
InChIInChI=1S/C20H28N4.C9H16N4S.C6H6/c1-3-12-21-19-14-18(23-20(24-19)22-13-4-2)17-11-10-16(17)15-8-6-5-7-9-15;1-2-5-11-9-12-6-3-8(13-9)14-7-4-10;1-2-4-6-5-3-1/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H2,21,22,23,24);3,6H,2,4-5,7,10H2,1H3,(H,11,12,13);1-6H
InChIKeyXFIOCOSUWJEICK-UHFFFAOYSA-N
MW614.91 g/mol
LogP7.82
Rot. Bonds14

About 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine

4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine (PubChem CID 144818006) has the molecular formula C35H50N8S and a molecular weight of 614.91 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine
PubChem CID144818006
Molecular FormulaC35H50N8S
Molecular Weight614.91 g/mol
Exact Mass614.39
IUPAC Name4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCNc1cc(C2CCC2c2ccccc2)nc(NCCC)n1.CCCNc1nccc(SCCN)n1.c1ccccc1
InChIInChI=1S/C20H28N4.C9H16N4S.C6H6/c1-3-12-21-19-14-18(23-20(24-19)22-13-4-2)17-11-10-16(17)15-8-6-5-7-9-15;1-2-5-11-9-12-6-3-8(13-9)14-7-4-10;1-2-4-6-5-3-1/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H2,21,22,23,24);3,6H,2,4-5,7,10H2,1H3,(H,11,12,13);1-6H
InChIKeyXFIOCOSUWJEICK-UHFFFAOYSA-N
XLogP7.82
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2796183
4-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfanylpyrimidin-2-amine
CID 90314245
N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
N-[4-[2-(diethylamino)ethylsulfanyl]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 15653033
2-(2-Isopropylphenyl)-5-(methylthio)-N-(4-(pyridin-3-yl)benzyl)pyrimidin-4-amine
CID 60167917
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine
CID 155513140
N-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155515046
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 155518294
N-(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155521054
N-(3-fluorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155522654
N-(4-cyclobutyl-5-fluoro-6-methyl-2-pyridinyl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155554137

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine (CID 144818006) is 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine is CCCNc1cc(C2CCC2c2ccccc2)nc(NCCC)n1.CCCNc1nccc(SCCN)n1.c1ccccc1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is XFIOCOSUWJEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.C9H16N4S.C6H6/c1-3-12-21-19-14-18(23-20(24-19)22-13-4-2)17-11-10-16(17)15-8-6-5-7-9-15;1-2-5-11-9-12-6-3-8(13-9)14-7-4-10;1-2-4-6-5-3-1/h5-9,14,16-17H,3-4,10-13H2,1-2H3,(H2,21,22,23,24);3,6H,2,4-5,7,10H2,1H3,(H,11,12,13);1-6H.
What are the key properties of 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine?
4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine has a molecular weight of 614.91 g/mol, XLogP of 7.82, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-N-propylpyrimidin-2-amine;benzene;6-(2-phenylcyclobutyl)-2-N,4-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 144818006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).