2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine

C16H21ClN6 — CID 139027065

IUPAC2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine
SMILESCC(C)(C)c1cc(N2CCN(c3ncc(Cl)cn3)CC2)ncn1
InChIInChI=1S/C16H21ClN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3
InChIKeyKUHXMVVHQGNAMM-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.54
Rot. Bonds2

About 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine

2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine (PubChem CID 139027065) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine.

Molecular Properties

Compound Name2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine
PubChem CID139027065
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine
SMILESCC(C)(C)c1cc(N2CCN(c3ncc(Cl)cn3)CC2)ncn1
InChIInChI=1S/C16H21ClN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3
InChIKeyKUHXMVVHQGNAMM-UHFFFAOYSA-N
XLogP2.54
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine
CID 139027092
4-tert-butyl-6-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidine
CID 154582470
4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 126851346
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylethanamine
CID 154274190
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
2-tert-butyl-6-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]imidazo[1,2-a]pyridine
CID 171334597
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630
4-tert-butyl-6-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 138033495
4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylpyrimidine
CID 139028592
2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-5-methylpyrimidine
CID 139022902
7-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 139027268
6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine?
The IUPAC name of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine (CID 139027065) is 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine.
What is the SMILES notation for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine?
The canonical SMILES for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine is CC(C)(C)c1cc(N2CCN(c3ncc(Cl)cn3)CC2)ncn1.
What is the InChIKey of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine?
The InChIKey is KUHXMVVHQGNAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine?
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine has a molecular weight of 332.84 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]-5-chloropyrimidine is sourced from PubChem (CID 139027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).