(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid

C17H21N3O3 — CID 122050014

IUPAC(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2ccnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-11(2)10-15(16(21)22)20-17-18-9-8-14(19-17)12-4-6-13(23-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,21,22)(H,18,19,20)/t15-/m0/s1
InChIKeyMRHUABDKJBVWRN-HNNXBMFYSA-N
MW315.37 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid (PubChem CID 122050014) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid
PubChem CID122050014
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2ccnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-11(2)10-15(16(21)22)20-17-18-9-8-14(19-17)12-4-6-13(23-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,21,22)(H,18,19,20)/t15-/m0/s1
InChIKeyMRHUABDKJBVWRN-HNNXBMFYSA-N
XLogP3.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
CID 171989257
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
(2S)-2-hydroxy-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 129470512
(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050186
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636213
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
CID 122062510
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
methyl 2-[(2-hydrazinylpyrimidin-4-yl)amino]-4-methylpentanoate
CID 80904150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid (CID 122050014) is (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid is COc1ccc(-c2ccnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is MRHUABDKJBVWRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)10-15(16(21)22)20-17-18-9-8-14(19-17)12-4-6-13(23-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,21,22)(H,18,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).