N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

C18H20ClN5 — CID 46983876

IUPACN-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H20ClN5/c1-11(14-5-7-15(19)8-6-14)21-18-20-10-9-16(22-18)17-12(2)23-24(4)13(17)3/h5-11H,1-4H3,(H,20,21,22)
InChIKeyNNECGRABUIPGPH-UHFFFAOYSA-N
MW341.85 g/mol
LogP4.32
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 46983876) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID46983876
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H20ClN5/c1-11(14-5-7-15(19)8-6-14)21-18-20-10-9-16(22-18)17-12(2)23-24(4)13(17)3/h5-11H,1-4H3,(H,20,21,22)
InChIKeyNNECGRABUIPGPH-UHFFFAOYSA-N
XLogP4.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 46983876) is N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is Cc1nn(C)c(C)c1-c1ccnc(NC(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is NNECGRABUIPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-11(14-5-7-15(19)8-6-14)21-18-20-10-9-16(22-18)17-12(2)23-24(4)13(17)3/h5-11H,1-4H3,(H,20,21,22).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 341.85 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 46983876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).