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

C20H18N4S — CID 46889387

IUPAC4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12
InChIInChI=1S/C20H18N4S/c1-12-15-11-14(18(21)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-23-20(22)24-16/h2-11,18H,21H2,1H3,(H2,22,23,24)
InChIKeyTYMAAYVGPSQCHD-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.30
Rot. Bonds3

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

4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889387) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889387
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12
InChIInChI=1S/C20H18N4S/c1-12-15-11-14(18(21)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-23-20(22)24-16/h2-11,18H,21H2,1H3,(H2,22,23,24)
InChIKeyTYMAAYVGPSQCHD-UHFFFAOYSA-N
XLogP4.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889387) is 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12.
What is the InChIKey of 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is TYMAAYVGPSQCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-12-15-11-14(18(21)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-23-20(22)24-16/h2-11,18H,21H2,1H3,(H2,22,23,24).
What are the key properties of 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 346.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).