5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine

C16H29ClN4 — CID 80839036

IUPAC5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCC(C)(C)CNc1nc(NCCC)ncc1Cl
InChIInChI=1S/C16H29ClN4/c1-5-7-8-9-16(3,4)12-20-14-13(17)11-19-15(21-14)18-10-6-2/h11H,5-10,12H2,1-4H3,(H2,18,19,20,21)
InChIKeyWNSLWOVBGYCKCT-UHFFFAOYSA-N
MW312.89 g/mol
LogP4.97
Rot. Bonds10

About 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80839036) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80839036
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCC(C)(C)CNc1nc(NCCC)ncc1Cl
InChIInChI=1S/C16H29ClN4/c1-5-7-8-9-16(3,4)12-20-14-13(17)11-19-15(21-14)18-10-6-2/h11H,5-10,12H2,1-4H3,(H2,18,19,20,21)
InChIKeyWNSLWOVBGYCKCT-UHFFFAOYSA-N
XLogP4.97
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 106149910
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
1-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylpentan-2-ol
CID 106296292
2-[[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]methyl]-2-ethylbutan-1-ol
CID 106258279
4-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 114150365
3,5,6-trichloro-N-(2,2-dimethylheptyl)pyridin-2-amine
CID 102751554
5-chloro-4-N-(3-ethylpentan-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80841619
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
CID 107818942
5-chloro-4-N-octan-4-yl-2-N-propylpyrimidine-2,4-diamine
CID 106028695
5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336805
5-chloro-4-N-[2-(4-methylcyclohexyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80822321

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine (CID 80839036) is 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine is CCCCCC(C)(C)CNc1nc(NCCC)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is WNSLWOVBGYCKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4/c1-5-7-8-9-16(3,4)12-20-14-13(17)11-19-15(21-14)18-10-6-2/h11H,5-10,12H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 312.89 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2,2-dimethylheptyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).