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

C19H14ClN3S — CID 3385981

IUPAC5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESClc1ccc(CNc2ncc(-c3cc4ccccc4s3)cn2)cc1
InChIInChI=1S/C19H14ClN3S/c20-16-7-5-13(6-8-16)10-21-19-22-11-15(12-23-19)18-9-14-3-1-2-4-17(14)24-18/h1-9,11-12H,10H2,(H,21,22,23)
InChIKeyCDGVCNUBMKVDAW-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.62
Rot. Bonds4

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

5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (PubChem CID 3385981) has the molecular formula C19H14ClN3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
PubChem CID3385981
Molecular FormulaC19H14ClN3S
Molecular Weight351.86 g/mol
Exact Mass351.06
IUPAC Name5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESClc1ccc(CNc2ncc(-c3cc4ccccc4s3)cn2)cc1
InChIInChI=1S/C19H14ClN3S/c20-16-7-5-13(6-8-16)10-21-19-22-11-15(12-23-19)18-9-14-3-1-2-4-17(14)24-18/h1-9,11-12H,10H2,(H,21,22,23)
InChIKeyCDGVCNUBMKVDAW-UHFFFAOYSA-N
XLogP5.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-2-yl)-5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134191374
N-[(4-chlorophenyl)methyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2413300
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621
N-[(4-chlorophenyl)methyl]naphthalen-2-amine
CID 13418586
5-(1-benzothiophen-2-yl)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 46154523
1-(1-benzothiophen-2-yl)-N-[2-(4-chlorophenyl)ethyl]ethanamine
CID 114909642
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 53108683
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53271626
N-[(4-chlorophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 43306392
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (CID 3385981) is 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is Clc1ccc(CNc2ncc(-c3cc4ccccc4s3)cn2)cc1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is CDGVCNUBMKVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3S/c20-16-7-5-13(6-8-16)10-21-19-22-11-15(12-23-19)18-9-14-3-1-2-4-17(14)24-18/h1-9,11-12H,10H2,(H,21,22,23).
What are the key properties of 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 351.86 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 3385981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).