2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid

C22H33N5O3 — CID 72548787

IUPAC2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C22H33N5O3/c1-5-7-10-24-21-18(15(3)25-22(23)26-21)12-17-9-8-16(11-19(17)30-4)13-27(6-2)14-20(28)29/h8-9,11H,5-7,10,12-14H2,1-4H3,(H,28,29)(H3,23,24,25,26)
InChIKeyZXPNPUZYBKVZFN-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.09
Rot. Bonds12

About 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid

2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid (PubChem CID 72548787) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
PubChem CID72548787
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C22H33N5O3/c1-5-7-10-24-21-18(15(3)25-22(23)26-21)12-17-9-8-16(11-19(17)30-4)13-27(6-2)14-20(28)29/h8-9,11H,5-7,10,12-14H2,1-4H3,(H,28,29)(H3,23,24,25,26)
InChIKeyZXPNPUZYBKVZFN-UHFFFAOYSA-N
XLogP3.09
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.09
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 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid (CID 72548787) is 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid is CCCCNc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC.
What is the InChIKey of 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The InChIKey is ZXPNPUZYBKVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-7-10-24-21-18(15(3)25-22(23)26-21)12-17-9-8-16(11-19(17)30-4)13-27(6-2)14-20(28)29/h8-9,11H,5-7,10,12-14H2,1-4H3,(H,28,29)(H3,23,24,25,26).
What are the key properties of 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid has a molecular weight of 415.54 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 72548787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).