2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

C22H21F3N6O2 — CID 10321901

IUPAC2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-17-5-6-18(24)19(25)15(17)11-27-21-16(20(26)32)12-28-22(30-21)29-13-1-3-14(4-2-13)31-7-9-33-10-8-31/h1-6,12H,7-11H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyIUUUCMFTTBSFIT-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 10321901) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID10321901
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-17-5-6-18(24)19(25)15(17)11-27-21-16(20(26)32)12-28-22(30-21)29-13-1-3-14(4-2-13)31-7-9-33-10-8-31/h1-6,12H,7-11H2,(H2,26,32)(H2,27,28,29,30)
InChIKeyIUUUCMFTTBSFIT-UHFFFAOYSA-N
XLogP3.19
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (CID 10321901) is 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)ccc(F)c1F.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is IUUUCMFTTBSFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-17-5-6-18(24)19(25)15(17)11-27-21-16(20(26)32)12-28-22(30-21)29-13-1-3-14(4-2-13)31-7-9-33-10-8-31/h1-6,12H,7-11H2,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 10321901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).