[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol

C20H22ClN7O2 — CID 137457186

About [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol

[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol (PubChem CID 137457186) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol.

Molecular Properties

• Compound Name: [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol
• PubChem CID: 137457186
• Molecular Formula: C20H22ClN7O2
• Molecular Weight: 427.90 g/mol
• Exact Mass: 427.15
• IUPAC Name: [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol
• SMILES: CC1=C(C(O)NC2CC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C20H22ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,17-18,23,29H,7-8H2,1-2H3,(H2,22,24,25,26)
• InChIKey: MMHIBHOBBVHVDI-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 112.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.90
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol?

The IUPAC name of [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol (CID 137457186) is [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol.

What is the SMILES notation for [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol?

The canonical SMILES for [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol is CC1=C(C(O)NC2CC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1.

What is the InChIKey of [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol?

The InChIKey is MMHIBHOBBVHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-10-15(18(29)23-11-7-8-11)17(16-12(21)9-28(2)27-16)25-19(22-10)26-20-24-13-5-3-4-6-14(13)30-20/h3-6,9,11,17-18,23,29H,7-8H2,1-2H3,(H2,22,24,25,26).

What are the key properties of [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol?

[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol has a molecular weight of 427.90 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(cyclopropylamino)methanol is sourced from PubChem (CID 137457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).