4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C22H23ClN6O2 — CID 44561017

IUPAC4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN6O2/c23-16-3-1-2-15(12-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12,14H,8-11,13H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyNJNMHHZGWZFCAU-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.42
Rot. Bonds7

About 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561017) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561017
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN6O2/c23-16-3-1-2-15(12-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12,14H,8-11,13H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyNJNMHHZGWZFCAU-UHFFFAOYSA-N
XLogP3.42
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561017) is 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is NJNMHHZGWZFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c23-16-3-1-2-15(12-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12,14H,8-11,13H2,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).