4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine

C21H27N5S — CID 172904984

IUPAC4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(N(C)C2CCCN(Cc3csc4ccccc34)C2)n1
InChIInChI=1S/C21H27N5S/c1-24(2)21-22-11-10-20(23-21)25(3)17-7-6-12-26(14-17)13-16-15-27-19-9-5-4-8-18(16)19/h4-5,8-11,15,17H,6-7,12-14H2,1-3H3
InChIKeyVKNZGELHQLRRBO-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.86
Rot. Bonds5

About 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine

4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine (PubChem CID 172904984) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
PubChem CID172904984
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(N(C)C2CCCN(Cc3csc4ccccc34)C2)n1
InChIInChI=1S/C21H27N5S/c1-24(2)21-22-11-10-20(23-21)25(3)17-7-6-12-26(14-17)13-16-15-27-19-9-5-4-8-18(16)19/h4-5,8-11,15,17H,6-7,12-14H2,1-3H3
InChIKeyVKNZGELHQLRRBO-UHFFFAOYSA-N
XLogP3.86
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,2-N,4-N-trimethyl-4-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 175651595
4-N-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903250
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269
2-N-[1-[(2-bromophenyl)methyl]piperidin-3-yl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
CID 171998805
4-N-[1-[(5-bromofuran-2-yl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904535
4-N-[1-[(5-bromo-2-pyridinyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903582
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
4-N-[1-[(3-fluoro-4-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172900849
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine (CID 172904984) is 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine is CN(C)c1nccc(N(C)C2CCCN(Cc3csc4ccccc34)C2)n1.
What is the InChIKey of 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
The InChIKey is VKNZGELHQLRRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-24(2)21-22-11-10-20(23-21)25(3)17-7-6-12-26(14-17)13-16-15-27-19-9-5-4-8-18(16)19/h4-5,8-11,15,17H,6-7,12-14H2,1-3H3.
What are the key properties of 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine?
4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine has a molecular weight of 381.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 172904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).