4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine

C22H32N4S — CID 144817929

IUPAC4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine
SMILESCCCCCCNc1nc(SCCN)cc(C2CCC2c2ccccc2)n1
InChIInChI=1S/C22H32N4S/c1-2-3-4-8-14-24-22-25-20(16-21(26-22)27-15-13-23)19-12-11-18(19)17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,2-4,8,11-15,23H2,1H3,(H,24,25,26)
InChIKeyFHMJDICGZFHODQ-UHFFFAOYSA-N
MW384.59 g/mol
LogP5.18
Rot. Bonds11

About 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine

4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine (PubChem CID 144817929) has the molecular formula C22H32N4S and a molecular weight of 384.59 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine
PubChem CID144817929
Molecular FormulaC22H32N4S
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine
SMILESCCCCCCNc1nc(SCCN)cc(C2CCC2c2ccccc2)n1
InChIInChI=1S/C22H32N4S/c1-2-3-4-8-14-24-22-25-20(16-21(26-22)27-15-13-23)19-12-11-18(19)17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,2-4,8,11-15,23H2,1H3,(H,24,25,26)
InChIKeyFHMJDICGZFHODQ-UHFFFAOYSA-N
XLogP5.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethylsulfanyl)-N-(3-methylbutyl)-6-(2-phenylcyclobutyl)pyrimidin-2-amine
CID 144817924
4-(2-aminoethylsulfanyl)-6-(2-phenylcyclobutyl)-N-propan-2-ylpyrimidin-2-amine
CID 144818045
4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene
CID 144817990
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
2-N,4-N-diethyl-6-(2-phenylcyclobutyl)pyrimidine-2,4-diamine;2-N,4-N-diethylpyrimidine-2,4-diamine
CID 144818068
2-N,4-N-bis(3-methylbutyl)-6-(2-phenylcyclobutyl)pyrimidine-2,4-diamine;2-N,4-N-bis(3-methylbutyl)pyrimidine-2,4-diamine
CID 144818020
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine
CID 157230856
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
CID 110189277

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine (CID 144817929) is 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine is CCCCCCNc1nc(SCCN)cc(C2CCC2c2ccccc2)n1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine?
The InChIKey is FHMJDICGZFHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S/c1-2-3-4-8-14-24-22-25-20(16-21(26-22)27-15-13-23)19-12-11-18(19)17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,2-4,8,11-15,23H2,1H3,(H,24,25,26).
What are the key properties of 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine?
4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine has a molecular weight of 384.59 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine is sourced from PubChem (CID 144817929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).