4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine

C13H17ClN4O — CID 133453611

IUPAC4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine
SMILESC#CCCN1CCN(c2nc(OC)ncc2Cl)CC1
InChIInChI=1S/C13H17ClN4O/c1-3-4-5-17-6-8-18(9-7-17)12-11(14)10-15-13(16-12)19-2/h1,10H,4-9H2,2H3
InChIKeyFICGOSCKPYSSQE-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.28
Rot. Bonds4

About 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine

4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine (PubChem CID 133453611) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine.

Molecular Properties

Compound Name4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine
PubChem CID133453611
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine
SMILESC#CCCN1CCN(c2nc(OC)ncc2Cl)CC1
InChIInChI=1S/C13H17ClN4O/c1-3-4-5-17-6-8-18(9-7-17)12-11(14)10-15-13(16-12)19-2/h1,10H,4-9H2,2H3
InChIKeyFICGOSCKPYSSQE-UHFFFAOYSA-N
XLogP1.28
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 80758415
5-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-methoxypyrimidine
CID 133465592
5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 75380996
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-ol
CID 80711574
[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
CID 80710491
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
2-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 80753257
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxamide
CID 133366062
1-(5-chloro-2-methoxypyrimidin-4-yl)-3-propylazetidin-3-ol
CID 80753167
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407533
[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 97324806
5-chloro-2-methoxy-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrimidine
CID 97119023

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine?
The IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine (CID 133453611) is 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine.
What is the SMILES notation for 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine?
The canonical SMILES for 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine is C#CCCN1CCN(c2nc(OC)ncc2Cl)CC1.
What is the InChIKey of 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine?
The InChIKey is FICGOSCKPYSSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-4-5-17-6-8-18(9-7-17)12-11(14)10-15-13(16-12)19-2/h1,10H,4-9H2,2H3.
What are the key properties of 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine?
4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine has a molecular weight of 280.76 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-ynylpiperazin-1-yl)-5-chloro-2-methoxypyrimidine is sourced from PubChem (CID 133453611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).