methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate

C19H26N4O2 — CID 42613316

IUPACmethyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C19H26N4O2/c1-4-5-10-21-18-16(13(2)22-19(20)23-18)11-14-6-8-15(9-7-14)12-17(24)25-3/h6-9H,4-5,10-12H2,1-3H3,(H3,20,21,22,23)
InChIKeyLTGWWJNPCNOBKY-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.89
Rot. Bonds8

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

methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613316) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613316
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Namemethyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C19H26N4O2/c1-4-5-10-21-18-16(13(2)22-19(20)23-18)11-14-6-8-15(9-7-14)12-17(24)25-3/h6-9H,4-5,10-12H2,1-3H3,(H3,20,21,22,23)
InChIKeyLTGWWJNPCNOBKY-UHFFFAOYSA-N
XLogP2.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric acid methyl ester
CID 10266000
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 49779995
Acetic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11369668
Ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
CID 44526637
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
4-[[(4,6-Diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724386
4-[[[4-(4-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724762
4-[[[4-(Benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724775
4-[[(4-Anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724776
Methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate
CID 49792501
2-[4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]phenyl]acetic acid
CID 44453931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (CID 42613316) is methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is LTGWWJNPCNOBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-5-10-21-18-16(13(2)22-19(20)23-18)11-14-6-8-15(9-7-14)12-17(24)25-3/h6-9H,4-5,10-12H2,1-3H3,(H3,20,21,22,23).
What are the key properties of methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 342.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).