1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate

C22H29N9O2 — CID 22328798

IUPAC1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
SMILESCCCC(=O)OC(C)c1nccc(N2CCN(c3nccc(-n4cncn4)n3)CC2(C)C)n1
InChIInChI=1S/C22H29N9O2/c1-5-6-19(32)33-16(2)20-24-9-7-17(27-20)30-12-11-29(13-22(30,3)4)21-25-10-8-18(28-21)31-15-23-14-26-31/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyTUKDDTMDOOCVJI-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.36
Rot. Bonds7

About 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate

1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate (PubChem CID 22328798) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate.

Molecular Properties

Compound Name1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
PubChem CID22328798
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
SMILESCCCC(=O)OC(C)c1nccc(N2CCN(c3nccc(-n4cncn4)n3)CC2(C)C)n1
InChIInChI=1S/C22H29N9O2/c1-5-6-19(32)33-16(2)20-24-9-7-17(27-20)30-12-11-29(13-22(30,3)4)21-25-10-8-18(28-21)31-15-23-14-26-31/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyTUKDDTMDOOCVJI-UHFFFAOYSA-N
XLogP2.36
TPSA115.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The IUPAC name of 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate (CID 22328798) is 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate.
What is the SMILES notation for 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The canonical SMILES for 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate is CCCC(=O)OC(C)c1nccc(N2CCN(c3nccc(-n4cncn4)n3)CC2(C)C)n1.
What is the InChIKey of 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The InChIKey is TUKDDTMDOOCVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-5-6-19(32)33-16(2)20-24-9-7-17(27-20)30-12-11-29(13-22(30,3)4)21-25-10-8-18(28-21)31-15-23-14-26-31/h7-10,14-16H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate has a molecular weight of 451.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate is sourced from PubChem (CID 22328798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).