5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C20H26N4O3 — CID 46702163

IUPAC5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESC=CC[C@H](Oc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC)C1CC1
InChIInChI=1S/C20H26N4O3/c1-4-5-15(13-6-7-13)27-17-10-12(9-16(25-2)18(17)26-3)8-14-11-23-20(22)24-19(14)21/h4,9-11,13,15H,1,5-8H2,2-3H3,(H4,21,22,23,24)/t15-/m0/s1
InChIKeyVPKKZGCIWLEDEG-HNNXBMFYSA-N
MW370.45 g/mol
LogP2.98
Rot. Bonds9

About 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 46702163) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID46702163
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESC=CC[C@H](Oc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC)C1CC1
InChIInChI=1S/C20H26N4O3/c1-4-5-15(13-6-7-13)27-17-10-12(9-16(25-2)18(17)26-3)8-14-11-23-20(22)24-19(14)21/h4,9-11,13,15H,1,5-8H2,2-3H3,(H4,21,22,23,24)/t15-/m0/s1
InChIKeyVPKKZGCIWLEDEG-HNNXBMFYSA-N
XLogP2.98
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methanol
CID 10292568
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
1,3-oxazole;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 67721896
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452389
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 46702163) is 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is C=CC[C@H](Oc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC)C1CC1.
What is the InChIKey of 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is VPKKZGCIWLEDEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-5-15(13-6-7-13)27-17-10-12(9-16(25-2)18(17)26-3)8-14-11-23-20(22)24-19(14)21/h4,9-11,13,15H,1,5-8H2,2-3H3,(H4,21,22,23,24)/t15-/m0/s1.
What are the key properties of 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 370.45 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46702163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).