5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine

C18H22N4O — CID 14570149

IUPAC5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESC=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIInChI=1S/C18H22N4O/c1-4-6-13-8-12(9-14(7-5-2)16(13)23-3)10-15-11-21-18(20)22-17(15)19/h4-5,8-9,11H,1-2,6-7,10H2,3H3,(H4,19,20,21,22)
InChIKeyJBPOEAXDLNNAQQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.70
Rot. Bonds7

About 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine

5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 14570149) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID14570149
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESC=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIInChI=1S/C18H22N4O/c1-4-6-13-8-12(9-14(7-5-2)16(13)23-3)10-15-11-21-18(20)22-17(15)19/h4-5,8-9,11H,1-2,6-7,10H2,3H3,(H4,19,20,21,22)
InChIKeyJBPOEAXDLNNAQQ-UHFFFAOYSA-N
XLogP2.70
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
(+-)-Ancymidol
CID 25572
Ormetoprim
CID 23418
Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
2,4-Diamino-5-piperonylpyrimidine
CID 26341
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
GW-2580
CID 11617559
5-(4-Methoxy-2-(propan-2-yl)phenoxy)pyrimidine-2,4-diamine
CID 16117816

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 14570149) is 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine is C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC.
What is the InChIKey of 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JBPOEAXDLNNAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-6-13-8-12(9-14(7-5-2)16(13)23-3)10-15-11-21-18(20)22-17(15)19/h4-5,8-9,11H,1-2,6-7,10H2,3H3,(H4,19,20,21,22).
What are the key properties of 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 310.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methoxy-3,5-bis(prop-2-enyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).