methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

C22H32N4O4 — CID 42601471

IUPACmethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C22H32N4O4/c1-5-6-17(9-10-27)25-21-18(14(2)24-22(23)26-21)13-16-8-7-15(11-19(16)29-3)12-20(28)30-4/h7-8,11,17,27H,5-6,9-10,12-13H2,1-4H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyVILGOZSKTAIFTC-KRWDZBQOSA-N
MW416.52 g/mol
LogP2.65
Rot. Bonds11

About methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 42601471) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID42601471
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namemethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C22H32N4O4/c1-5-6-17(9-10-27)25-21-18(14(2)24-22(23)26-21)13-16-8-7-15(11-19(16)29-3)12-20(28)30-4/h7-8,11,17,27H,5-6,9-10,12-13H2,1-4H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyVILGOZSKTAIFTC-KRWDZBQOSA-N
XLogP2.65
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 42601471) is methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is VILGOZSKTAIFTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-5-6-17(9-10-27)25-21-18(14(2)24-22(23)26-21)13-16-8-7-15(11-19(16)29-3)12-20(28)30-4/h7-8,11,17,27H,5-6,9-10,12-13H2,1-4H3,(H3,23,24,25,26)/t17-/m0/s1.
What are the key properties of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 416.52 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 42601471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).