N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine

C23H25ClN4S — CID 91578629

IUPACN'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1
InChIInChI=1S/C23H25ClN4S/c1-26(2)12-13-27(3)19-8-10-20(11-9-19)28-15-23-21(25-16-28)14-22(29-23)17-4-6-18(24)7-5-17/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyRZXFCYAFAWWVPR-UHFFFAOYSA-N
MW425.00 g/mol
LogP5.75
Rot. Bonds6

About N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 91578629) has the molecular formula C23H25ClN4S and a molecular weight of 425.00 g/mol. Its IUPAC name is N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID91578629
Molecular FormulaC23H25ClN4S
Molecular Weight425.00 g/mol
Exact Mass424.15
IUPAC NameN'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1
InChIInChI=1S/C23H25ClN4S/c1-26(2)12-13-27(3)19-8-10-20(11-9-19)28-15-23-21(25-16-28)14-22(29-23)17-4-6-18(24)7-5-17/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyRZXFCYAFAWWVPR-UHFFFAOYSA-N
XLogP5.75
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 91578629) is N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1ccc(N2C=Nc3cc(-c4ccc(Cl)cc4)sc3C2)cc1.
What is the InChIKey of N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is RZXFCYAFAWWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4S/c1-26(2)12-13-27(3)19-8-10-20(11-9-19)28-15-23-21(25-16-28)14-22(29-23)17-4-6-18(24)7-5-17/h4-11,14,16H,12-13,15H2,1-3H3.
What are the key properties of N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 425.00 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 91578629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).