N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide

C19H21ClN4O3 — CID 109352530

About N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide (PubChem CID 109352530) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
• PubChem CID: 109352530
• Molecular Formula: C19H21ClN4O3
• Molecular Weight: 388.86 g/mol
• Exact Mass: 388.13
• IUPAC Name: N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(N3CCC4(CC3)OCCO4)ncn2)cc1Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-13-2-3-14(10-15(13)20)23-18(25)16-11-17(22-12-21-16)24-6-4-19(5-7-24)26-8-9-27-19/h2-3,10-12H,4-9H2,1H3,(H,23,25)
• InChIKey: YTCLWXKTZHQZDN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.86
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide (CID 109352530) is N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(N3CCC4(CC3)OCCO4)ncn2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?

The InChIKey is YTCLWXKTZHQZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-13-2-3-14(10-15(13)20)23-18(25)16-11-17(22-12-21-16)24-6-4-19(5-7-24)26-8-9-27-19/h2-3,10-12H,4-9H2,1H3,(H,23,25).

What are the key properties of N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide?

N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109352530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).