4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid

C21H30N4O4 — CID 66821116

IUPAC4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H30N4O4/c1-4-5-6-16(9-10-26)24-19-17(13(2)23-21(22)25-19)11-14-7-8-15(20(27)28)12-18(14)29-3/h7-8,12,16,26H,4-6,9-11H2,1-3H3,(H,27,28)(H3,22,23,24,25)
InChIKeyMFZVXHYHBQNHAZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.02
Rot. Bonds11

About 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid

4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid (PubChem CID 66821116) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
PubChem CID66821116
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H30N4O4/c1-4-5-6-16(9-10-26)24-19-17(13(2)23-21(22)25-19)11-14-7-8-15(20(27)28)12-18(14)29-3/h7-8,12,16,26H,4-6,9-11H2,1-3H3,(H,27,28)(H3,22,23,24,25)
InChIKeyMFZVXHYHBQNHAZ-UHFFFAOYSA-N
XLogP3.02
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid with MolForge

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Related Compounds

3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
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-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
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
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 67718276
(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide
CID 158368641
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-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
CID 68955266
(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
CID 134562883
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid (CID 66821116) is 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid is CCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is MFZVXHYHBQNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-5-6-16(9-10-26)24-19-17(13(2)23-21(22)25-19)11-14-7-8-15(20(27)28)12-18(14)29-3/h7-8,12,16,26H,4-6,9-11H2,1-3H3,(H,27,28)(H3,22,23,24,25).
What are the key properties of 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 66821116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).