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

C17H18ClN5 — CID 46984116

IUPACN-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN5/c1-11-16(12(2)23(3)22-11)15-7-8-19-17(21-15)20-10-13-5-4-6-14(18)9-13/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyKGDOMVMQPLQQNS-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.76
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 46984116) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID46984116
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(C)c1-c1ccnc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H18ClN5/c1-11-16(12(2)23(3)22-11)15-7-8-19-17(21-15)20-10-13-5-4-6-14(18)9-13/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyKGDOMVMQPLQQNS-UHFFFAOYSA-N
XLogP3.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 46984116) is N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is Cc1nn(C)c(C)c1-c1ccnc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is KGDOMVMQPLQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-11-16(12(2)23(3)22-11)15-7-8-19-17(21-15)20-10-13-5-4-6-14(18)9-13/h4-9H,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 327.82 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 46984116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).