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

C23H25N3OS — CID 13490974

IUPACN,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
SMILESCc1ccc(-c2nc3c(c(SCCCN(C)C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C23H25N3OS/c1-16-9-11-17(12-10-16)21-24-22-19(15-18-7-4-5-8-20(18)27-22)23(25-21)28-14-6-13-26(2)3/h4-5,7-12H,6,13-15H2,1-3H3
InChIKeyISPBQSUEQIRJAG-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.19
Rot. Bonds6

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

N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine (PubChem CID 13490974) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
PubChem CID13490974
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC NameN,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine
SMILESCc1ccc(-c2nc3c(c(SCCCN(C)C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C23H25N3OS/c1-16-9-11-17(12-10-16)21-24-22-19(15-18-7-4-5-8-20(18)27-22)23(25-21)28-14-6-13-26(2)3/h4-5,7-12H,6,13-15H2,1-3H3
InChIKeyISPBQSUEQIRJAG-UHFFFAOYSA-N
XLogP5.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
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,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine (CID 13490974) is N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine is Cc1ccc(-c2nc3c(c(SCCCN(C)C)n2)Cc2ccccc2O3)cc1.
What is the InChIKey of N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
The InChIKey is ISPBQSUEQIRJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16-9-11-17(12-10-16)21-24-22-19(15-18-7-4-5-8-20(18)27-22)23(25-21)28-14-6-13-26(2)3/h4-5,7-12H,6,13-15H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine?
N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine has a molecular weight of 391.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]propan-1-amine is sourced from PubChem (CID 13490974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).