methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate

C23H35N5O2 — CID 42613958

IUPACmethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C23H35N5O2/c1-4-5-6-14-26-22-20(17(2)27-23(24)28-22)8-7-13-25-16-19-11-9-18(10-12-19)15-21(29)30-3/h9-12,25H,4-8,13-16H2,1-3H3,(H3,24,26,27,28)
InChIKeyWOSYEPNXYFTHBO-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.41
Rot. Bonds13

About methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate

methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate (PubChem CID 42613958) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate
PubChem CID42613958
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C23H35N5O2/c1-4-5-6-14-26-22-20(17(2)27-23(24)28-22)8-7-13-25-16-19-11-9-18(10-12-19)15-21(29)30-3/h9-12,25H,4-8,13-16H2,1-3H3,(H3,24,26,27,28)
InChIKeyWOSYEPNXYFTHBO-UHFFFAOYSA-N
XLogP3.41
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate (CID 42613958) is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate?
The InChIKey is WOSYEPNXYFTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-4-5-6-14-26-22-20(17(2)27-23(24)28-22)8-7-13-25-16-19-11-9-18(10-12-19)15-21(29)30-3/h9-12,25H,4-8,13-16H2,1-3H3,(H3,24,26,27,28).
What are the key properties of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate has a molecular weight of 413.57 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]methyl]phenyl]acetate is sourced from PubChem (CID 42613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).