5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C19H14ClN5O2 — CID 170283138

IUPAC5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C#C[C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2Cl)nc1
InChIInChI=1S/C19H14ClN5O2/c1-10-2-4-12(21-8-10)5-3-11-6-13(11)14-7-16(24-25-17(14)20)15-9-22-19(27)23-18(15)26/h2,4,7-9,11,13H,6H2,1H3,(H2,22,23,26,27)/t11-,13-/m0/s1
InChIKeyXBKBCURJBJFJCF-AAEUAGOBSA-N
MW379.81 g/mol
LogP2.03
Rot. Bonds2

About 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170283138) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID170283138
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C#C[C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2Cl)nc1
InChIInChI=1S/C19H14ClN5O2/c1-10-2-4-12(21-8-10)5-3-11-6-13(11)14-7-16(24-25-17(14)20)15-9-22-19(27)23-18(15)26/h2,4,7-9,11,13H,6H2,1H3,(H2,22,23,26,27)/t11-,13-/m0/s1
InChIKeyXBKBCURJBJFJCF-AAEUAGOBSA-N
XLogP2.03
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 170283138) is 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is Cc1ccc(C#C[C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2Cl)nc1.
What is the InChIKey of 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is XBKBCURJBJFJCF-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c1-10-2-4-12(21-8-10)5-3-11-6-13(11)14-7-16(24-25-17(14)20)15-9-22-19(27)23-18(15)26/h2,4,7-9,11,13H,6H2,1H3,(H2,22,23,26,27)/t11-,13-/m0/s1.
What are the key properties of 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 379.81 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170283138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).