2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol

C23H37N5O2 — CID 77324621

IUPAC2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCCN(C)C)cc1O
InChIInChI=1S/C23H37N5O2/c1-5-7-19(11-13-29)26-22-20(16(2)25-23(24)27-22)15-18-10-9-17(14-21(18)30)8-6-12-28(3)4/h9-10,14,19,29-30H,5-8,11-13,15H2,1-4H3,(H3,24,25,26,27)
InChIKeyUSCXQUDKOSVOSE-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.12
Rot. Bonds12

About 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol

2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol (PubChem CID 77324621) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol.

Molecular Properties

Compound Name2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
PubChem CID77324621
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCCN(C)C)cc1O
InChIInChI=1S/C23H37N5O2/c1-5-7-19(11-13-29)26-22-20(16(2)25-23(24)27-22)15-18-10-9-17(14-21(18)30)8-6-12-28(3)4/h9-10,14,19,29-30H,5-8,11-13,15H2,1-4H3,(H3,24,25,26,27)
InChIKeyUSCXQUDKOSVOSE-UHFFFAOYSA-N
XLogP3.12
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol?
The IUPAC name of 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol (CID 77324621) is 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol.
What is the SMILES notation for 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol?
The canonical SMILES for 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol is CCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCCN(C)C)cc1O.
What is the InChIKey of 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol?
The InChIKey is USCXQUDKOSVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-5-7-19(11-13-29)26-22-20(16(2)25-23(24)27-22)15-18-10-9-17(14-21(18)30)8-6-12-28(3)4/h9-10,14,19,29-30H,5-8,11-13,15H2,1-4H3,(H3,24,25,26,27).
What are the key properties of 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol?
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol has a molecular weight of 415.58 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol is sourced from PubChem (CID 77324621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).