N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine

C22H23N3OS — CID 13490980

IUPACN-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
SMILESCNCCCSc1nc(-c2ccc(C)cc2)nc2c1Cc1ccccc1O2
InChIInChI=1S/C22H23N3OS/c1-15-8-10-16(11-9-15)20-24-21-18(22(25-20)27-13-5-12-23-2)14-17-6-3-4-7-19(17)26-21/h3-4,6-11,23H,5,12-14H2,1-2H3
InChIKeyJAVNCGPHXVJCMQ-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.85
Rot. Bonds6

About N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine

N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine (PubChem CID 13490980) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
PubChem CID13490980
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
SMILESCNCCCSc1nc(-c2ccc(C)cc2)nc2c1Cc1ccccc1O2
InChIInChI=1S/C22H23N3OS/c1-15-8-10-16(11-9-15)20-24-21-18(22(25-20)27-13-5-12-23-2)14-17-6-3-4-7-19(17)26-21/h3-4,6-11,23H,5,12-14H2,1-2H3
InChIKeyJAVNCGPHXVJCMQ-UHFFFAOYSA-N
XLogP4.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The IUPAC name of N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine (CID 13490980) is N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine is CNCCCSc1nc(-c2ccc(C)cc2)nc2c1Cc1ccccc1O2.
What is the InChIKey of N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The InChIKey is JAVNCGPHXVJCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-8-10-16(11-9-15)20-24-21-18(22(25-20)27-13-5-12-23-2)14-17-6-3-4-7-19(17)26-21/h3-4,6-11,23H,5,12-14H2,1-2H3.
What are the key properties of N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine has a molecular weight of 377.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine is sourced from PubChem (CID 13490980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).