3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid

C23H31N5O3 — CID 134562802

IUPAC3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
SMILESCCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(C(C)(C)C#N)ccc1OC
InChIInChI=1S/C23H31N5O3/c1-5-6-11-26-21-17(18(8-10-20(29)30)27-22(25)28-21)13-15-12-16(23(2,3)14-24)7-9-19(15)31-4/h7,9,12H,5-6,8,10-11,13H2,1-4H3,(H,29,30)(H3,25,26,27,28)
InChIKeyLDUAMBAMFGTSQT-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.69
Rot. Bonds11

About 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid

3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid (PubChem CID 134562802) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
PubChem CID134562802
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
SMILESCCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(C(C)(C)C#N)ccc1OC
InChIInChI=1S/C23H31N5O3/c1-5-6-11-26-21-17(18(8-10-20(29)30)27-22(25)28-21)13-15-12-16(23(2,3)14-24)7-9-19(15)31-4/h7,9,12H,5-6,8,10-11,13H2,1-4H3,(H,29,30)(H3,25,26,27,28)
InChIKeyLDUAMBAMFGTSQT-UHFFFAOYSA-N
XLogP3.69
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid (CID 134562802) is 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid is CCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(C(C)(C)C#N)ccc1OC.
What is the InChIKey of 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The InChIKey is LDUAMBAMFGTSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-6-11-26-21-17(18(8-10-20(29)30)27-22(25)28-21)13-15-12-16(23(2,3)14-24)7-9-19(15)31-4/h7,9,12H,5-6,8,10-11,13H2,1-4H3,(H,29,30)(H3,25,26,27,28).
What are the key properties of 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(butylamino)-5-[[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 134562802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).