3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

C22H32N4O4 — CID 42613817

IUPAC3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCO)cc1OC
InChIInChI=1S/C22H32N4O4/c1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)29-3)13-20(28)30-11-6-10-27/h7-8,12,27H,4-6,9-11,13-14H2,1-3H3,(H3,23,24,25,26)
InChIKeyHJEDJKUWIHVYHM-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.65
Rot. Bonds12

About 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 42613817) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID42613817
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCO)cc1OC
InChIInChI=1S/C22H32N4O4/c1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)29-3)13-20(28)30-11-6-10-27/h7-8,12,27H,4-6,9-11,13-14H2,1-3H3,(H3,23,24,25,26)
InChIKeyHJEDJKUWIHVYHM-UHFFFAOYSA-N
XLogP2.65
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
CID 134572646
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid
CID 66634716
3-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxypropylphosphonic acid;[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid;3-[[2-amino-5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]propylphosphonic acid;2-[4-[2-[[2-amino-5-[[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]ethoxy]butoxy]ethylphosphonic acid
CID 157213931
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
CID 175327895
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
CID 134572360
3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 42613469
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 87453472
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 42613817) is 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCO)cc1OC.
What is the InChIKey of 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is HJEDJKUWIHVYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-5-9-24-21-18(15(2)25-22(23)26-21)14-17-8-7-16(12-19(17)29-3)13-20(28)30-11-6-10-27/h7-8,12,27H,4-6,9-11,13-14H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 416.52 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 42613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).