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

C21H30N4O4 — CID 42613157

IUPACmethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C21H30N4O4/c1-5-6-16(12-26)24-20-17(13(2)23-21(22)25-20)11-15-8-7-14(9-18(15)28-3)10-19(27)29-4/h7-9,16,26H,5-6,10-12H2,1-4H3,(H3,22,23,24,25)/t16-/m0/s1
InChIKeyTTYFFCJKAZFEPU-INIZCTEOSA-N
MW402.50 g/mol
LogP2.26
Rot. Bonds10

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

methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 42613157) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID42613157
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Namemethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C21H30N4O4/c1-5-6-16(12-26)24-20-17(13(2)23-21(22)25-20)11-15-8-7-14(9-18(15)28-3)10-19(27)29-4/h7-9,16,26H,5-6,10-12H2,1-4H3,(H3,22,23,24,25)/t16-/m0/s1
InChIKeyTTYFFCJKAZFEPU-INIZCTEOSA-N
XLogP2.26
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
1-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-4-methylpiperazin-2-one
CID 67702618
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
CID 138577907
2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
CID 68955266
4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 67718276
methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate
CID 66821073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 42613157) is methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is TTYFFCJKAZFEPU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-6-16(12-26)24-20-17(13(2)23-21(22)25-20)11-15-8-7-14(9-18(15)28-3)10-19(27)29-4/h7-9,16,26H,5-6,10-12H2,1-4H3,(H3,22,23,24,25)/t16-/m0/s1.
What are the key properties of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 402.50 g/mol, XLogP of 2.26, 10 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-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 42613157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).