4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene

C42H48N8S2 — CID 144817945

IUPAC4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene
SMILESNCCSc1cc(C2CCC2c2ccccc2)nc(NCc2ccccc2)n1.NCCSc1ccnc(NCc2ccccc2)n1.c1ccccc1
InChIInChI=1S/C23H26N4S.C13H16N4S.C6H6/c24-13-14-28-22-15-21(20-12-11-19(20)18-9-5-2-6-10-18)26-23(27-22)25-16-17-7-3-1-4-8-17;14-7-9-18-12-6-8-15-13(17-12)16-10-11-4-2-1-3-5-11;1-2-4-6-5-3-1/h1-10,15,19-20H,11-14,16,24H2,(H,25,26,27);1-6,8H,7,9-10,14H2,(H,15,16,17);1-6H
InChIKeyOYRCSBHIGPIPFE-UHFFFAOYSA-N
MW729.04 g/mol
LogP8.63
Rot. Bonds14

About 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene

4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene (PubChem CID 144817945) has the molecular formula C42H48N8S2 and a molecular weight of 729.04 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene
PubChem CID144817945
Molecular FormulaC42H48N8S2
Molecular Weight729.04 g/mol
Exact Mass728.34
IUPAC Name4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene
SMILESNCCSc1cc(C2CCC2c2ccccc2)nc(NCc2ccccc2)n1.NCCSc1ccnc(NCc2ccccc2)n1.c1ccccc1
InChIInChI=1S/C23H26N4S.C13H16N4S.C6H6/c24-13-14-28-22-15-21(20-12-11-19(20)18-9-5-2-6-10-18)26-23(27-22)25-16-17-7-3-1-4-8-17;14-7-9-18-12-6-8-15-13(17-12)16-10-11-4-2-1-3-5-11;1-2-4-6-5-3-1/h1-10,15,19-20H,11-14,16,24H2,(H,25,26,27);1-6,8H,7,9-10,14H2,(H,15,16,17);1-6H
InChIKeyOYRCSBHIGPIPFE-UHFFFAOYSA-N
XLogP8.63
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.04
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
5-(4-Fluorophenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873486
N-benzyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155512011
N-[(4-ethylcyclohexyl)methyl]-5-pyridin-4-yl-4-thiophen-2-ylpyrimidin-2-amine
CID 172439106
4-Phenyl-6-((pyridin-3-ylmethyl)thio)pyrimidine
CID 45497120
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(2,4-diethylmercaptopyrimidine)
CID 117985912
4-(4Fluorophenyl)-2-(piperidin-4-yl)-5-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)thiazole
CID 11775533
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
5-(4-Fluorophenyl)-2-(phenylsulfanylmethyl)-4-pyridin-4-ylpyrimidine
CID 23000381
4-[4-(3-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 69577646
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 69580005
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 69580142

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene?
The IUPAC name of 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene (CID 144817945) is 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene is NCCSc1cc(C2CCC2c2ccccc2)nc(NCc2ccccc2)n1.NCCSc1ccnc(NCc2ccccc2)n1.c1ccccc1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene?
The InChIKey is OYRCSBHIGPIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S.C13H16N4S.C6H6/c24-13-14-28-22-15-21(20-12-11-19(20)18-9-5-2-6-10-18)26-23(27-22)25-16-17-7-3-1-4-8-17;14-7-9-18-12-6-8-15-13(17-12)16-10-11-4-2-1-3-5-11;1-2-4-6-5-3-1/h1-10,15,19-20H,11-14,16,24H2,(H,25,26,27);1-6,8H,7,9-10,14H2,(H,15,16,17);1-6H.
What are the key properties of 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene?
4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene has a molecular weight of 729.04 g/mol, XLogP of 8.63, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-N-benzyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-benzylpyrimidin-2-amine;benzene is sourced from PubChem (CID 144817945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).