2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine

C28H39N7O — CID 69025522

IUPAC2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(OCCCN2CCN(c3cc(C4(C)CC4)nc(C(C)(C)C)n3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C28H39N7O/c1-27(2,3)25-29-22(28(4)12-13-28)20-23(30-25)35-17-15-34(16-18-35)14-9-19-36-26-32-31-24(33(26)5)21-10-7-6-8-11-21/h6-8,10-11,20H,9,12-19H2,1-5H3
InChIKeyCZEPHICRDZARKM-UHFFFAOYSA-N
MW489.67 g/mol
LogP4.21
Rot. Bonds8

About 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine

2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine (PubChem CID 69025522) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine
PubChem CID69025522
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC Name2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(OCCCN2CCN(c3cc(C4(C)CC4)nc(C(C)(C)C)n3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C28H39N7O/c1-27(2,3)25-29-22(28(4)12-13-28)20-23(30-25)35-17-15-34(16-18-35)14-9-19-36-26-32-31-24(33(26)5)21-10-7-6-8-11-21/h6-8,10-11,20H,9,12-19H2,1-5H3
InChIKeyCZEPHICRDZARKM-UHFFFAOYSA-N
XLogP4.21
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
CID 22349874
2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 11670223
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
CID 159110517
2-tert-butyl-4-cyclopropyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 69080633
4-methyl-2-phenyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]pyrimidine
CID 118723000
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine
CID 11583509
2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 66673293
1-(4,6-diphenyl-2-pyridinyl)-4-hexylpiperazine
CID 10883876
4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 67153039
8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 142573443

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine (CID 69025522) is 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine is Cn1c(OCCCN2CCN(c3cc(C4(C)CC4)nc(C(C)(C)C)n3)CC2)nnc1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is CZEPHICRDZARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-27(2,3)25-29-22(28(4)12-13-28)20-23(30-25)35-17-15-34(16-18-35)14-9-19-36-26-32-31-24(33(26)5)21-10-7-6-8-11-21/h6-8,10-11,20H,9,12-19H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 489.67 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69025522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).