4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene

C30H40N8S2 — CID 144817990

About 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene

4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene (PubChem CID 144817990) has the molecular formula C30H40N8S2 and a molecular weight of 576.84 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene.

Molecular Properties

• Compound Name: 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene
• PubChem CID: 144817990
• Molecular Formula: C30H40N8S2
• Molecular Weight: 576.84 g/mol
• Exact Mass: 576.28
• IUPAC Name: 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene
• SMILES: CNc1nc(SCCN)cc(C2CCC2c2ccccc2)n1.CNc1nccc(SCCN)n1.c1ccccc1
• InChI: InChI=1S/C17H22N4S.C7H12N4S.C6H6/c1-19-17-20-15(11-16(21-17)22-10-9-18)14-8-7-13(14)12-5-3-2-4-6-12;1-9-7-10-4-2-6(11-7)12-5-3-8;1-2-4-6-5-3-1/h2-6,11,13-14H,7-10,18H2,1H3,(H,19,20,21);2,4H,3,5,8H2,1H3,(H,9,10,11);1-6H
• InChIKey: BFOQNOIGERVRIJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 127.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene?

The IUPAC name of 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene (CID 144817990) is 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene.

What is the SMILES notation for 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene?

The canonical SMILES for 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene is CNc1nc(SCCN)cc(C2CCC2c2ccccc2)n1.CNc1nccc(SCCN)n1.c1ccccc1.

What is the InChIKey of 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene?

The InChIKey is BFOQNOIGERVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S.C7H12N4S.C6H6/c1-19-17-20-15(11-16(21-17)22-10-9-18)14-8-7-13(14)12-5-3-2-4-6-12;1-9-7-10-4-2-6(11-7)12-5-3-8;1-2-4-6-5-3-1/h2-6,11,13-14H,7-10,18H2,1H3,(H,19,20,21);2,4H,3,5,8H2,1H3,(H,9,10,11);1-6H.

What are the key properties of 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene?

4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene has a molecular weight of 576.84 g/mol, XLogP of 5.49, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene is sourced from PubChem (CID 144817990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).