4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine

C18H21N5 — CID 133276430

IUPAC4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine
SMILESC#CCCN1CCN(c2cc(C)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C18H21N5/c1-3-4-8-22-9-11-23(12-10-22)17-13-15(2)20-18(21-17)16-6-5-7-19-14-16/h1,5-7,13-14H,4,8-12H2,2H3
InChIKeyKACLIWYEQBTKTC-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.99
Rot. Bonds4

About 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine (PubChem CID 133276430) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine
PubChem CID133276430
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine
SMILESC#CCCN1CCN(c2cc(C)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C18H21N5/c1-3-4-8-22-9-11-23(12-10-22)17-13-15(2)20-18(21-17)16-6-5-7-19-14-16/h1,5-7,13-14H,4,8-12H2,2H3
InChIKeyKACLIWYEQBTKTC-UHFFFAOYSA-N
XLogP1.99
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.99
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

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 56768554
2-methyl-3-[[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 75450397
cis-(1R,2S)-2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]cyclopentan-1-ol
CID 97185427
4-[4-[1-(cyclopropylmethyl)piperidin-4-yl]piperidin-1-yl]-6-methyl-2-pyridin-3-ylpyrimidine;formic acid
CID 155940183
4-methyl-2-pyridin-3-yl-6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidine
CID 133279604
2-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]propan-1-ol
CID 167789936
4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-6-methyl-2-pyridin-3-ylpyrimidine
CID 133344382
4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-6-methyl-2-pyridin-3-ylpyrimidine
CID 133464903
4,6-dimethyl-2-pyridin-3-ylpyrimidine
CID 55218547
1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767522
1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133276362

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine (CID 133276430) is 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine is C#CCCN1CCN(c2cc(C)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine?
The InChIKey is KACLIWYEQBTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-3-4-8-22-9-11-23(12-10-22)17-13-15(2)20-18(21-17)16-6-5-7-19-14-16/h1,5-7,13-14H,4,8-12H2,2H3.
What are the key properties of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine?
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine has a molecular weight of 307.40 g/mol, XLogP of 1.99, 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)-6-methyl-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 133276430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).