2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid

C26H41N5O3 — CID 71179171

IUPAC2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(CCCCN(C)C)C(=O)O)cc1
InChIInChI=1S/C26H41N5O3/c1-5-8-21(14-16-32)29-24-23(18(2)28-26(27)30-24)17-19-10-12-20(13-11-19)22(25(33)34)9-6-7-15-31(3)4/h10-13,21-22,32H,5-9,14-17H2,1-4H3,(H,33,34)(H3,27,28,29,30)
InChIKeyTYHURAOUCMQKBY-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.82
Rot. Bonds15

About 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid

2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid (PubChem CID 71179171) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid.

Molecular Properties

Compound Name2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid
PubChem CID71179171
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(CCCCN(C)C)C(=O)O)cc1
InChIInChI=1S/C26H41N5O3/c1-5-8-21(14-16-32)29-24-23(18(2)28-26(27)30-24)17-19-10-12-20(13-11-19)22(25(33)34)9-6-7-15-31(3)4/h10-13,21-22,32H,5-9,14-17H2,1-4H3,(H,33,34)(H3,27,28,29,30)
InChIKeyTYHURAOUCMQKBY-UHFFFAOYSA-N
XLogP3.82
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.82
H-Bond Donors ≤ 54
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-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid?
The IUPAC name of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid (CID 71179171) is 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid.
What is the SMILES notation for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid?
The canonical SMILES for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid is CCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(CCCCN(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid?
The InChIKey is TYHURAOUCMQKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-5-8-21(14-16-32)29-24-23(18(2)28-26(27)30-24)17-19-10-12-20(13-11-19)22(25(33)34)9-6-7-15-31(3)4/h10-13,21-22,32H,5-9,14-17H2,1-4H3,(H,33,34)(H3,27,28,29,30).
What are the key properties of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid?
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid has a molecular weight of 471.65 g/mol, XLogP of 3.82, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid is sourced from PubChem (CID 71179171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).