4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile

C19H11ClN6O2 — CID 169288714

IUPAC4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ncccc1Cl
InChIInChI=1S/C19H11ClN6O2/c20-14-2-1-5-22-15(14)4-3-10-6-11(10)12-7-16(25-26-17(12)8-21)13-9-23-19(28)24-18(13)27/h1-2,5,7,9-11H,6H2,(H2,23,24,27,28)/t10-,11-/m0/s1
InChIKeyKEXCTCKSQOEOTD-QWRGUYRKSA-N
MW390.79 g/mol
LogP1.60
Rot. Bonds2

About 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile

4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (PubChem CID 169288714) has the molecular formula C19H11ClN6O2 and a molecular weight of 390.79 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
PubChem CID169288714
Molecular FormulaC19H11ClN6O2
Molecular Weight390.79 g/mol
Exact Mass390.06
IUPAC Name4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ncccc1Cl
InChIInChI=1S/C19H11ClN6O2/c20-14-2-1-5-22-15(14)4-3-10-6-11(10)12-7-16(25-26-17(12)8-21)13-9-23-19(28)24-18(13)27/h1-2,5,7,9-11H,6H2,(H2,23,24,27,28)/t10-,11-/m0/s1
InChIKeyKEXCTCKSQOEOTD-QWRGUYRKSA-N
XLogP1.60
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The IUPAC name of 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (CID 169288714) is 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ncccc1Cl.
What is the InChIKey of 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The InChIKey is KEXCTCKSQOEOTD-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H11ClN6O2/c20-14-2-1-5-22-15(14)4-3-10-6-11(10)12-7-16(25-26-17(12)8-21)13-9-23-19(28)24-18(13)27/h1-2,5,7,9-11H,6H2,(H2,23,24,27,28)/t10-,11-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile has a molecular weight of 390.79 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 169288714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).