2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine

C13H18ClN5 — CID 114156509

IUPAC2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCc1cn[nH]c1
InChIInChI=1S/C13H18ClN5/c1-8-10(14)18-12(13(2,3)4)19-11(8)15-5-9-6-16-17-7-9/h6-7H,5H2,1-4H3,(H,16,17)(H,15,18,19)
InChIKeyCJSGOOCCRPSUNN-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.07
Rot. Bonds3

About 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine (PubChem CID 114156509) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine
PubChem CID114156509
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCc1cn[nH]c1
InChIInChI=1S/C13H18ClN5/c1-8-10(14)18-12(13(2,3)4)19-11(8)15-5-9-6-16-17-7-9/h6-7H,5H2,1-4H3,(H,16,17)(H,15,18,19)
InChIKeyCJSGOOCCRPSUNN-UHFFFAOYSA-N
XLogP3.07
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine (CID 114156509) is 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NCc1cn[nH]c1.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is CJSGOOCCRPSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-8-10(14)18-12(13(2,3)4)19-11(8)15-5-9-6-16-17-7-9/h6-7H,5H2,1-4H3,(H,16,17)(H,15,18,19).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 279.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 114156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).