2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine

C19H18ClN7S — CID 74221430

IUPAC2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C19H18ClN7S/c1-3-14-11(2)21-19(15-8-9-16(20)28-15)23-18(14)22-13-6-4-12(5-7-13)10-17-24-26-27-25-17/h4-9H,3,10H2,1-2H3,(H,21,22,23)(H,24,25,26,27)
InChIKeyXXWDWUWCHFFDEZ-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.58
Rot. Bonds6

About 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine

2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine (PubChem CID 74221430) has the molecular formula C19H18ClN7S and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine
PubChem CID74221430
Molecular FormulaC19H18ClN7S
Molecular Weight411.92 g/mol
Exact Mass411.10
IUPAC Name2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C19H18ClN7S/c1-3-14-11(2)21-19(15-8-9-16(20)28-15)23-18(14)22-13-6-4-12(5-7-13)10-17-24-26-27-25-17/h4-9H,3,10H2,1-2H3,(H,21,22,23)(H,24,25,26,27)
InChIKeyXXWDWUWCHFFDEZ-UHFFFAOYSA-N
XLogP4.58
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine (CID 74221430) is 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2nn[nH]n2)cc1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine?
The InChIKey is XXWDWUWCHFFDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7S/c1-3-14-11(2)21-19(15-8-9-16(20)28-15)23-18(14)22-13-6-4-12(5-7-13)10-17-24-26-27-25-17/h4-9H,3,10H2,1-2H3,(H,21,22,23)(H,24,25,26,27).
What are the key properties of 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine?
2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine has a molecular weight of 411.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 74221430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).