1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea

C22H20FN7O4 — CID 130218213

IUPAC1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea
SMILESCNC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C22H20FN7O4/c1-24-22(31)27-16-10-25-21(26-15-9-18(30(32)33)14(23)8-19(15)34-3)28-20(16)13-11-29(2)17-7-5-4-6-12(13)17/h4-11H,1-3H3,(H2,24,27,31)(H,25,26,28)
InChIKeyHISMKGVFFGQNQN-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.19
Rot. Bonds6

About 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea

1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea (PubChem CID 130218213) has the molecular formula C22H20FN7O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea
PubChem CID130218213
Molecular FormulaC22H20FN7O4
Molecular Weight465.45 g/mol
Exact Mass465.16
IUPAC Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea
SMILESCNC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C22H20FN7O4/c1-24-22(31)27-16-10-25-21(26-15-9-18(30(32)33)14(23)8-19(15)34-3)28-20(16)13-11-29(2)17-7-5-4-6-12(13)17/h4-11H,1-3H3,(H2,24,27,31)(H,25,26,28)
InChIKeyHISMKGVFFGQNQN-UHFFFAOYSA-N
XLogP4.19
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea?
The IUPAC name of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea (CID 130218213) is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea.
What is the SMILES notation for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea?
The canonical SMILES for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea is CNC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(C)c2ccccc12.
What is the InChIKey of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea?
The InChIKey is HISMKGVFFGQNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O4/c1-24-22(31)27-16-10-25-21(26-15-9-18(30(32)33)14(23)8-19(15)34-3)28-20(16)13-11-29(2)17-7-5-4-6-12(13)17/h4-11H,1-3H3,(H2,24,27,31)(H,25,26,28).
What are the key properties of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea?
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea has a molecular weight of 465.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-methylurea is sourced from PubChem (CID 130218213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).