2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile

C16H11ClN4S2 — CID 1484452

IUPAC2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nc(N)nc1-c1cccs1
InChIInChI=1S/C16H11ClN4S2/c17-11-5-3-10(4-6-11)9-23-15-12(8-18)14(20-16(19)21-15)13-2-1-7-22-13/h1-7H,9H2,(H2,19,20,21)
InChIKeyZXYGWMXTRIXCNX-UHFFFAOYSA-N
MW358.88 g/mol
LogP4.60
Rot. Bonds4

About 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile

2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 1484452) has the molecular formula C16H11ClN4S2 and a molecular weight of 358.88 g/mol. Its IUPAC name is 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID1484452
Molecular FormulaC16H11ClN4S2
Molecular Weight358.88 g/mol
Exact Mass358.01
IUPAC Name2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nc(N)nc1-c1cccs1
InChIInChI=1S/C16H11ClN4S2/c17-11-5-3-10(4-6-11)9-23-15-12(8-18)14(20-16(19)21-15)13-2-1-7-22-13/h1-7H,9H2,(H2,19,20,21)
InChIKeyZXYGWMXTRIXCNX-UHFFFAOYSA-N
XLogP4.60
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 1484452) is 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile is N#Cc1c(SCc2ccc(Cl)cc2)nc(N)nc1-c1cccs1.
What is the InChIKey of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is ZXYGWMXTRIXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S2/c17-11-5-3-10(4-6-11)9-23-15-12(8-18)14(20-16(19)21-15)13-2-1-7-22-13/h1-7H,9H2,(H2,19,20,21).
What are the key properties of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 358.88 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1484452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).