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

C20H12ClN5O2 — CID 170014680

IUPAC4-[(1S,2S)-2-[2-(4-chlorophenyl)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#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN5O2/c21-13-5-2-11(3-6-13)1-4-12-7-14(12)15-8-17(25-26-18(15)9-22)16-10-23-20(28)24-19(16)27/h2-3,5-6,8,10,12,14H,7H2,(H2,23,24,27,28)/t12-,14-/m0/s1
InChIKeyYIWJYKLUEAZWJR-JSGCOSHPSA-N
MW389.80 g/mol
LogP2.20
Rot. Bonds2

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

4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (PubChem CID 170014680) has the molecular formula C20H12ClN5O2 and a molecular weight of 389.80 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
PubChem CID170014680
Molecular FormulaC20H12ClN5O2
Molecular Weight389.80 g/mol
Exact Mass389.07
IUPAC Name4-[(1S,2S)-2-[2-(4-chlorophenyl)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#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN5O2/c21-13-5-2-11(3-6-13)1-4-12-7-14(12)15-8-17(25-26-18(15)9-22)16-10-23-20(28)24-19(16)27/h2-3,5-6,8,10,12,14H,7H2,(H2,23,24,27,28)/t12-,14-/m0/s1
InChIKeyYIWJYKLUEAZWJR-JSGCOSHPSA-N
XLogP2.20
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 169288714
4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 166999579
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[2-[(E)-2-fluoroethenyl]cyclopropyl]pyridazine-3-carbonitrile
CID 169493819
4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
CID 153338359
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile
CID 169288686
5-[6-chloro-5-[(1S,2S)-2-[2-(5-methyl-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 170283138
5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289236
5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289241
5-[5-[(1S,2S)-2-ethynylcyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 166999503
5-[6-chloro-5-[(1S)-2-pyridin-2-ylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 166999458
5-[6-chloro-5-[(1S,2S)-2-ethenylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 169288703
5-[8-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034809

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The IUPAC name of 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (CID 170014680) is 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 4-[(1S,2S)-2-[2-(4-chlorophenyl)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#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The InChIKey is YIWJYKLUEAZWJR-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H12ClN5O2/c21-13-5-2-11(3-6-13)1-4-12-7-14(12)15-8-17(25-26-18(15)9-22)16-10-23-20(28)24-19(16)27/h2-3,5-6,8,10,12,14H,7H2,(H2,23,24,27,28)/t12-,14-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile has a molecular weight of 389.80 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 170014680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).