N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C16H15ClN4S — CID 56755687

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESClc1c(CNc2ncnc3c2CCNC3)sc2ccccc12
InChIInChI=1S/C16H15ClN4S/c17-15-11-3-1-2-4-13(11)22-14(15)8-19-16-10-5-6-18-7-12(10)20-9-21-16/h1-4,9,18H,5-8H2,(H,19,20,21)
InChIKeyHGMXLJGABWPGGF-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.60
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 56755687) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
PubChem CID56755687
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESClc1c(CNc2ncnc3c2CCNC3)sc2ccccc12
InChIInChI=1S/C16H15ClN4S/c17-15-11-3-1-2-4-13(11)22-14(15)8-19-16-10-5-6-18-7-12(10)20-9-21-16/h1-4,9,18H,5-8H2,(H,19,20,21)
InChIKeyHGMXLJGABWPGGF-UHFFFAOYSA-N
XLogP3.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
N-(cyclopropylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101707
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
3-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)phenol
CID 117101697
N-[2-(1-benzylpiperidin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56741664
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749765

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 56755687) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is Clc1c(CNc2ncnc3c2CCNC3)sc2ccccc12.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is HGMXLJGABWPGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c17-15-11-3-1-2-4-13(11)22-14(15)8-19-16-10-5-6-18-7-12(10)20-9-21-16/h1-4,9,18H,5-8H2,(H,19,20,21).
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 330.84 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56755687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).