2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine

C18H27N5 — CID 167881418

IUPAC2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1n[nH]c(C)c1C1CCCN1Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C18H27N5/c1-12-16(13(2)22-21-12)15-7-6-8-23(15)11-14-9-19-17(20-10-14)18(3,4)5/h9-10,15H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyDNNXKYOXMKYXJX-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.45
Rot. Bonds3

About 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine

2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 167881418) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID167881418
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1n[nH]c(C)c1C1CCCN1Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C18H27N5/c1-12-16(13(2)22-21-12)15-7-6-8-23(15)11-14-9-19-17(20-10-14)18(3,4)5/h9-10,15H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyDNNXKYOXMKYXJX-UHFFFAOYSA-N
XLogP3.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine (CID 167881418) is 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine is Cc1n[nH]c(C)c1C1CCCN1Cc1cnc(C(C)(C)C)nc1.
What is the InChIKey of 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is DNNXKYOXMKYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-12-16(13(2)22-21-12)15-7-6-8-23(15)11-14-9-19-17(20-10-14)18(3,4)5/h9-10,15H,6-8,11H2,1-5H3,(H,21,22).
What are the key properties of 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine?
2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 313.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 167881418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).