3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile

C22H20FN5O4 — CID 25028074

IUPAC3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)(C)O)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H20FN5O4/c1-11-4-12(9-24)6-14(5-11)19(29)18-17(22(2,3)32)20(30)27-21(31)28(18)10-13-7-15(23)26-16(25)8-13/h4-8,32H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
InChIKeyFWTDYHJBMOLZAI-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.34
Rot. Bonds5

About 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 25028074) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID25028074
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)(C)O)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1
InChIInChI=1S/C22H20FN5O4/c1-11-4-12(9-24)6-14(5-11)19(29)18-17(22(2,3)32)20(30)27-21(31)28(18)10-13-7-15(23)26-16(25)8-13/h4-8,32H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
InChIKeyFWTDYHJBMOLZAI-UHFFFAOYSA-N
XLogP1.34
TPSA154.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 25028074) is 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2c(C(C)(C)O)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.
What is the InChIKey of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is FWTDYHJBMOLZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-11-4-12(9-24)6-14(5-11)19(29)18-17(22(2,3)32)20(30)27-21(31)28(18)10-13-7-15(23)26-16(25)8-13/h4-8,32H,10H2,1-3H3,(H2,25,26)(H,27,30,31).
What are the key properties of 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 437.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-(2-hydroxypropan-2-yl)-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 25028074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).