N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine

C13H19N5 — CID 86804325

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
SMILESCn1cc(CNc2ncccn2)c(C(C)(C)C)n1
InChIInChI=1S/C13H19N5/c1-13(2,3)11-10(9-18(4)17-11)8-16-12-14-6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H,14,15,16)
InChIKeySBVORCLLFFOEQZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.12
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine (PubChem CID 86804325) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
PubChem CID86804325
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
SMILESCn1cc(CNc2ncccn2)c(C(C)(C)C)n1
InChIInChI=1S/C13H19N5/c1-13(2,3)11-10(9-18(4)17-11)8-16-12-14-6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H,14,15,16)
InChIKeySBVORCLLFFOEQZ-UHFFFAOYSA-N
XLogP2.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine (CID 86804325) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine is Cn1cc(CNc2ncccn2)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is SBVORCLLFFOEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-13(2,3)11-10(9-18(4)17-11)8-16-12-14-6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H,14,15,16).
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 245.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 86804325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).