4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C21H28N6O4 — CID 175015358

IUPAC4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C(CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3C(=O)O)CC2)cc1
InChIInChI=1S/C21H28N6O4/c1-13-2-4-14(5-3-13)15(6-11-28)26-20(31)21(23)7-9-27(10-8-21)18-16(19(29)30)17(22)24-12-25-18/h2-5,12,15,28H,6-11,23H2,1H3,(H,26,31)(H,29,30)(H2,22,24,25)
InChIKeyUYVUNHZWJVEFTK-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.60
Rot. Bonds7

About 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 175015358) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID175015358
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C(CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3C(=O)O)CC2)cc1
InChIInChI=1S/C21H28N6O4/c1-13-2-4-14(5-3-13)15(6-11-28)26-20(31)21(23)7-9-27(10-8-21)18-16(19(29)30)17(22)24-12-25-18/h2-5,12,15,28H,6-11,23H2,1H3,(H,26,31)(H,29,30)(H2,22,24,25)
InChIKeyUYVUNHZWJVEFTK-UHFFFAOYSA-N
XLogP0.60
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 175015358) is 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is Cc1ccc(C(CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3C(=O)O)CC2)cc1.
What is the InChIKey of 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is UYVUNHZWJVEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-13-2-4-14(5-3-13)15(6-11-28)26-20(31)21(23)7-9-27(10-8-21)18-16(19(29)30)17(22)24-12-25-18/h2-5,12,15,28H,6-11,23H2,1H3,(H,26,31)(H,29,30)(H2,22,24,25).
What are the key properties of 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-amino-4-[[3-hydroxy-1-(4-methylphenyl)propyl]carbamoyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175015358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).