4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C23H26ClN7O4 — CID 118720072

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118720072) has the molecular formula C23H26ClN7O4 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• PubChem CID: 118720072
• Molecular Formula: C23H26ClN7O4
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.17
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• SMILES: COc1ccc(CNc2nc(N3CCOC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
• InChI: InChI=1S/C23H26ClN7O4/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-5-2-6-26-20)11-29-23(30-21)31-7-8-35-14-16(31)13-32/h2-6,9,11,16,32H,7-8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m1/s1
• InChIKey: CMPFBGRJUYECDH-MRXNPFEDSA-N
• XLogP: 1.67
• TPSA: 134.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118720072) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCOC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The InChIKey is CMPFBGRJUYECDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26ClN7O4/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-5-2-6-26-20)11-29-23(30-21)31-7-8-35-14-16(31)13-32/h2-6,9,11,16,32H,7-8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m1/s1.

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 499.96 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).