5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

C12H17ClN6 — CID 80816474

IUPAC5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCc2cnn(C)c2)n1
InChIInChI=1S/C12H17ClN6/c1-3-4-14-12-16-7-10(13)11(18-12)15-5-9-6-17-19(2)8-9/h6-8H,3-5H2,1-2H3,(H2,14,15,16,18)
InChIKeyAFXOAKYMHXFHMQ-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.30
Rot. Bonds6

About 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80816474) has the molecular formula C12H17ClN6 and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
PubChem CID80816474
Molecular FormulaC12H17ClN6
Molecular Weight280.76 g/mol
Exact Mass280.12
IUPAC Name5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCc2cnn(C)c2)n1
InChIInChI=1S/C12H17ClN6/c1-3-4-14-12-16-7-10(13)11(18-12)15-5-9-6-17-19(2)8-9/h6-8H,3-5H2,1-2H3,(H2,14,15,16,18)
InChIKeyAFXOAKYMHXFHMQ-UHFFFAOYSA-N
XLogP2.30
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-N-[(5-methylpyrazin-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80824616
5-chloro-4-N-[(2-chlorophenyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80786539
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
5-chloro-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80777687
5-chloro-4-N-[2-(4-methylcyclohexyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80822321
4-N,5-dimethyl-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80799465
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
6-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyridine-2,6-diamine
CID 80816894
5-chloro-4-N-[2-(1-methylimidazol-2-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80816975
8-N-[(1-methylpyrazol-4-yl)methyl]-6-N-propylimidazo[1,2-a]pyrazine-6,8-diamine
CID 80795251
5-chloro-4-N-(3-ethylpentan-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80841619
5-chloro-4-N-cycloheptyl-2-N-propylpyrimidine-2,4-diamine
CID 80772251

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (CID 80816474) is 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(NCc2cnn(C)c2)n1.
What is the InChIKey of 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is AFXOAKYMHXFHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6/c1-3-4-14-12-16-7-10(13)11(18-12)15-5-9-6-17-19(2)8-9/h6-8H,3-5H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 280.76 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).