2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine

C16H27ClN4 — CID 80946423

IUPAC2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine
SMILESCC(C)CN1CCN(c2cc(Cl)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H27ClN4/c1-12(2)11-20-6-8-21(9-7-20)14-10-13(17)18-15(19-14)16(3,4)5/h10,12H,6-9,11H2,1-5H3
InChIKeyUIYBWNIOHCOLON-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.21
Rot. Bonds3

About 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine

2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine (PubChem CID 80946423) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine
PubChem CID80946423
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine
SMILESCC(C)CN1CCN(c2cc(Cl)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H27ClN4/c1-12(2)11-20-6-8-21(9-7-20)14-10-13(17)18-15(19-14)16(3,4)5/h10,12H,6-9,11H2,1-5H3
InChIKeyUIYBWNIOHCOLON-UHFFFAOYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 80947034
1-(2-tert-butyl-6-chloropyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
CID 80953701
2-tert-butyl-4-chloro-6-(3-propan-2-ylpyrrolidin-1-yl)pyrimidine
CID 113418376
2-tert-butyl-4-chloro-6-(3,4,5-trimethylpiperazin-1-yl)pyrimidine
CID 114539092
2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine
CID 80951390
2-[1-(2-tert-butyl-6-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 107228400
4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106767317
1-(2-tert-butyl-6-chloropyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 102963119
4-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 106767336
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
CID 22349874
2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 80803337
1-(2-tert-butyl-6-chloropyrimidin-4-yl)-N,N-dimethylpiperidin-3-amine
CID 80950779

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine (CID 80946423) is 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine is CC(C)CN1CCN(c2cc(Cl)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine?
The InChIKey is UIYBWNIOHCOLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-12(2)11-20-6-8-21(9-7-20)14-10-13(17)18-15(19-14)16(3,4)5/h10,12H,6-9,11H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine?
2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine has a molecular weight of 310.87 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 80946423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).