6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

C21H21ClN4 — CID 127034672

About 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (PubChem CID 127034672) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• PubChem CID: 127034672
• Molecular Formula: C21H21ClN4
• Molecular Weight: 364.88 g/mol
• Exact Mass: 364.15
• IUPAC Name: 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(N)c2)n1
• InChI: InChI=1S/C21H21ClN4/c1-13-24-20(15-9-10-17(22)18(23)11-15)12-21(25-13)26-19-8-4-6-14-5-2-3-7-16(14)19/h2-3,5,7,9-12,19H,4,6,8,23H2,1H3,(H,24,25,26)/t19-/m1/s1
• InChIKey: ATMHIEASJFZHHI-LJQANCHMSA-N
• XLogP: 5.18
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.88
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The IUPAC name of 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (CID 127034672) is 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The canonical SMILES for 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(N)c2)n1.

What is the InChIKey of 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The InChIKey is ATMHIEASJFZHHI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-13-24-20(15-9-10-17(22)18(23)11-15)12-21(25-13)26-19-8-4-6-14-5-2-3-7-16(14)19/h2-3,5,7,9-12,19H,4,6,8,23H2,1H3,(H,24,25,26)/t19-/m1/s1.

What are the key properties of 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine has a molecular weight of 364.88 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-amino-4-chlorophenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 127034672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).