2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid

C25H27ClN4O4 — CID 89021167

About 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 89021167) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid
• PubChem CID: 89021167
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCC4C=CC=CC4O3)cc2)nc(Cl)c1CC(=O)O
• InChI: InChI=1S/C25H27ClN4O4/c1-30(2)24-18(14-22(31)32)23(26)28-21(29-24)13-15-7-10-17(11-8-15)27-25(33)20-12-9-16-5-3-4-6-19(16)34-20/h3-8,10-11,16,19-20H,9,12-14H2,1-2H3,(H,27,33)(H,31,32)/t16?,19?,20-/m0/s1
• InChIKey: VCAQNYVZDRNNSS-GQOXECLESA-N
• XLogP: 3.64
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 89021167) is 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCC4C=CC=CC4O3)cc2)nc(Cl)c1CC(=O)O.

What is the InChIKey of 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid?

The InChIKey is VCAQNYVZDRNNSS-GQOXECLESA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-30(2)24-18(14-22(31)32)23(26)28-21(29-24)13-15-7-10-17(11-8-15)27-25(33)20-12-9-16-5-3-4-6-19(16)34-20/h3-8,10-11,16,19-20H,9,12-14H2,1-2H3,(H,27,33)(H,31,32)/t16?,19?,20-/m0/s1.

What are the key properties of 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid?

2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 482.97 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 89021167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).