4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine

C13H14ClF3N8 — CID 160693020

IUPAC4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine
SMILESCn1cc(N)cn1.Cn1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C9H7ClF3N5.C4H7N3/c1-18-4-5(2-15-18)16-8-14-3-6(7(10)17-8)9(11,12)13;1-7-3-4(5)2-6-7/h2-4H,1H3,(H,14,16,17);2-3H,5H2,1H3
InChIKeyRPQNAHPGPZFDNR-UHFFFAOYSA-N
MW374.76 g/mol
LogP2.63
Rot. Bonds2

About 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine

4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine (PubChem CID 160693020) has the molecular formula C13H14ClF3N8 and a molecular weight of 374.76 g/mol. Its IUPAC name is 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine.

Molecular Properties

Compound Name4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine
PubChem CID160693020
Molecular FormulaC13H14ClF3N8
Molecular Weight374.76 g/mol
Exact Mass374.10
IUPAC Name4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine
SMILESCn1cc(N)cn1.Cn1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C9H7ClF3N5.C4H7N3/c1-18-4-5(2-15-18)16-8-14-3-6(7(10)17-8)9(11,12)13;1-7-3-4(5)2-6-7/h2-4H,1H3,(H,14,16,17);2-3H,5H2,1H3
InChIKeyRPQNAHPGPZFDNR-UHFFFAOYSA-N
XLogP2.63
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine?
The IUPAC name of 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine (CID 160693020) is 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine.
What is the SMILES notation for 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine?
The canonical SMILES for 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine is Cn1cc(N)cn1.Cn1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1.
What is the InChIKey of 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine?
The InChIKey is RPQNAHPGPZFDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5.C4H7N3/c1-18-4-5(2-15-18)16-8-14-3-6(7(10)17-8)9(11,12)13;1-7-3-4(5)2-6-7/h2-4H,1H3,(H,14,16,17);2-3H,5H2,1H3.
What are the key properties of 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine?
4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine has a molecular weight of 374.76 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;1-methylpyrazol-4-amine is sourced from PubChem (CID 160693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).