2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C23H17ClF2N8O2 — CID 178058938

IUPAC2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cncc(Cl)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C23H17ClF2N8O2/c1-12-4-15(11-30-8-12)33-22(35)21(34(29)19-7-17(26)16(25)6-18(19)28)20(32(3-2-27)23(33)36)13-5-14(24)10-31-9-13/h4-11H,3,28-29H2,1H3
InChIKeyCRLVSNZYLQTXFH-UHFFFAOYSA-N
MW510.89 g/mol
LogP2.81
Rot. Bonds5

About 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058938) has the molecular formula C23H17ClF2N8O2 and a molecular weight of 510.89 g/mol. Its IUPAC name is 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058938
Molecular FormulaC23H17ClF2N8O2
Molecular Weight510.89 g/mol
Exact Mass510.11
IUPAC Name2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cncc(Cl)c3)n(CC#N)c2=O)c1
InChIInChI=1S/C23H17ClF2N8O2/c1-12-4-15(11-30-8-12)33-22(35)21(34(29)19-7-17(26)16(25)6-18(19)28)20(32(3-2-27)23(33)36)13-5-14(24)10-31-9-13/h4-11H,3,28-29H2,1H3
InChIKeyCRLVSNZYLQTXFH-UHFFFAOYSA-N
XLogP2.81
TPSA148.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058938) is 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(-c3cncc(Cl)c3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is CRLVSNZYLQTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N8O2/c1-12-4-15(11-30-8-12)33-22(35)21(34(29)19-7-17(26)16(25)6-18(19)28)20(32(3-2-27)23(33)36)13-5-14(24)10-31-9-13/h4-11H,3,28-29H2,1H3.
What are the key properties of 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 510.89 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-chloro-3-pyridinyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).