4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine

C12H16ClN5S — CID 80836366

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCc2ccc(Cl)s2)nc(N)n1
InChIInChI=1S/C12H16ClN5S/c1-2-5-15-10-6-11(18-12(14)17-10)16-7-8-3-4-9(13)19-8/h3-4,6H,2,5,7H2,1H3,(H4,14,15,16,17,18)
InChIKeyQQDGQLYSAMCWPV-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.21
Rot. Bonds6

About 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine

4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine (PubChem CID 80836366) has the molecular formula C12H16ClN5S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
PubChem CID80836366
Molecular FormulaC12H16ClN5S
Molecular Weight297.81 g/mol
Exact Mass297.08
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCc2ccc(Cl)s2)nc(N)n1
InChIInChI=1S/C12H16ClN5S/c1-2-5-15-10-6-11(18-12(14)17-10)16-7-8-3-4-9(13)19-8/h3-4,6H,2,5,7H2,1H3,(H4,14,15,16,17,18)
InChIKeyQQDGQLYSAMCWPV-UHFFFAOYSA-N
XLogP3.21
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(5-chlorothiophen-2-yl)methyl]-4-N-methyl-6-N-propylpyrimidine-2,4,6-triamine
CID 80799386
4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80842748
6-chloro-2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80836550
N-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-6-methylpyrimidin-4-amine
CID 114276507
6-N-methyl-4-N-propylpyrimidine-2,4,6-triamine
CID 80766256
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 106043791
2-cyclopropyl-4-N-[(5-methylthiophen-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80967847
4-N-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80967416
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80807651
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80814394
6-N-propyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80777060

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine (CID 80836366) is 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine is CCCNc1cc(NCc2ccc(Cl)s2)nc(N)n1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The InChIKey is QQDGQLYSAMCWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c1-2-5-15-10-6-11(18-12(14)17-10)16-7-8-3-4-9(13)19-8/h3-4,6H,2,5,7H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine has a molecular weight of 297.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80836366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).