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

C22H21F4N7O2 — CID 178058860

IUPAC2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C(F)(F)C(C)C)n(CC#N)c2=O)c1
InChIInChI=1S/C22H21F4N7O2/c1-11(2)22(25,26)19-18(33(29)17-8-15(24)14(23)7-16(17)28)20(34)32(21(35)31(19)5-4-27)13-6-12(3)9-30-10-13/h6-11H,5,28-29H2,1-3H3
InChIKeyCZPWMZJOJTYKAG-UHFFFAOYSA-N
MW491.45 g/mol
LogP2.85
Rot. Bonds6

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

2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058860) has the molecular formula C22H21F4N7O2 and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058860
Molecular FormulaC22H21F4N7O2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C(F)(F)C(C)C)n(CC#N)c2=O)c1
InChIInChI=1S/C22H21F4N7O2/c1-11(2)22(25,26)19-18(33(29)17-8-15(24)14(23)7-16(17)28)20(34)32(21(35)31(19)5-4-27)13-6-12(3)9-30-10-13/h6-11H,5,28-29H2,1-3H3
InChIKeyCZPWMZJOJTYKAG-UHFFFAOYSA-N
XLogP2.85
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058860) is 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(N(N)c3cc(F)c(F)cc3N)c(C(F)(F)C(C)C)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is CZPWMZJOJTYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2/c1-11(2)22(25,26)19-18(33(29)17-8-15(24)14(23)7-16(17)28)20(34)32(21(35)31(19)5-4-27)13-6-12(3)9-30-10-13/h6-11H,5,28-29H2,1-3H3.
What are the key properties of 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 491.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(N,2-diamino-4,5-difluoroanilino)-6-(1,1-difluoro-2-methylpropyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).