3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid

C25H20FN5O5 — CID 174991348

IUPAC3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C=CC(=O)O)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C25H20FN5O5/c1-36-21-10-18(26)20(31(34)35)11-19(21)28-25-27-12-15(7-8-22(32)33)23(29-25)17-13-30-9-3-5-14-4-2-6-16(17)24(14)30/h2,4,6-8,10-13H,3,5,9H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyATQNMJKFKDQYDV-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.94
Rot. Bonds7

About 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid

3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 174991348) has the molecular formula C25H20FN5O5 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID174991348
Molecular FormulaC25H20FN5O5
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C=CC(=O)O)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C25H20FN5O5/c1-36-21-10-18(26)20(31(34)35)11-19(21)28-25-27-12-15(7-8-22(32)33)23(29-25)17-13-30-9-3-5-14-4-2-6-16(17)24(14)30/h2,4,6-8,10-13H,3,5,9H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyATQNMJKFKDQYDV-UHFFFAOYSA-N
XLogP4.94
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid (CID 174991348) is 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C=CC(=O)O)c(-c2cn3c4c(cccc24)CCC3)n1.
What is the InChIKey of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is ATQNMJKFKDQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O5/c1-36-21-10-18(26)20(31(34)35)11-19(21)28-25-27-12-15(7-8-22(32)33)23(29-25)17-13-30-9-3-5-14-4-2-6-16(17)24(14)30/h2,4,6-8,10-13H,3,5,9H2,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid?
3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 489.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 174991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).