4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C20H17ClN4S — CID 46889348

IUPAC4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(Cl)c3)cc12
InChIInChI=1S/C20H17ClN4S/c1-11-15-10-13(18(22)12-3-2-4-14(21)9-12)5-6-17(15)26-19(11)16-7-8-24-20(23)25-16/h2-10,18H,22H2,1H3,(H2,23,24,25)
InChIKeyBZRVKEGDBCUXDD-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.95
Rot. Bonds3

About 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889348) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889348
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(Cl)c3)cc12
InChIInChI=1S/C20H17ClN4S/c1-11-15-10-13(18(22)12-3-2-4-14(21)9-12)5-6-17(15)26-19(11)16-7-8-24-20(23)25-16/h2-10,18H,22H2,1H3,(H2,23,24,25)
InChIKeyBZRVKEGDBCUXDD-UHFFFAOYSA-N
XLogP4.95
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889348) is 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(Cl)c3)cc12.
What is the InChIKey of 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is BZRVKEGDBCUXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-11-15-10-13(18(22)12-3-2-4-14(21)9-12)5-6-17(15)26-19(11)16-7-8-24-20(23)25-16/h2-10,18H,22H2,1H3,(H2,23,24,25).
What are the key properties of 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 380.90 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-(3-chlorophenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).