2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide

C24H26N6O3 — CID 57472051

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57472051) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 57472051
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C24H26N6O3/c25-18-6-1-2-7-19(18)29-24-27-12-17(22(26)31)23(30-24)28-16-5-3-4-14(10-16)15-8-9-20-21(11-15)33-13-32-20/h3-5,8-12,18-19H,1-2,6-7,13,25H2,(H2,26,31)(H2,27,28,29,30)/t18-,19+/m0/s1
• InChIKey: MLNFOQNYAHLMGQ-RBUKOAKNSA-N
• XLogP: 3.40
• TPSA: 137.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide (CID 57472051) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is MLNFOQNYAHLMGQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H26N6O3/c25-18-6-1-2-7-19(18)29-24-27-12-17(22(26)31)23(30-24)28-16-5-3-4-14(10-16)15-8-9-20-21(11-15)33-13-32-20/h3-5,8-12,18-19H,1-2,6-7,13,25H2,(H2,26,31)(H2,27,28,29,30)/t18-,19+/m0/s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-benzodioxol-5-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57472051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).