ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate

C17H19N5O3 — CID 175950625

IUPACethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(-c2c(OC)ncnc2C2CC2)nc1N
InChIInChI=1S/C17H19N5O3/c1-3-25-12(23)7-6-11-8-19-16(22-15(11)18)13-14(10-4-5-10)20-9-21-17(13)24-2/h6-10H,3-5H2,1-2H3,(H2,18,19,22)/b7-6+
InChIKeyPXNIZVDJOZCWJX-VOTSOKGWSA-N
MW341.37 g/mol
LogP1.98
Rot. Bonds6

About ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate (PubChem CID 175950625) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate
PubChem CID175950625
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Nameethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(-c2c(OC)ncnc2C2CC2)nc1N
InChIInChI=1S/C17H19N5O3/c1-3-25-12(23)7-6-11-8-19-16(22-15(11)18)13-14(10-4-5-10)20-9-21-17(13)24-2/h6-10H,3-5H2,1-2H3,(H2,18,19,22)/b7-6+
InChIKeyPXNIZVDJOZCWJX-VOTSOKGWSA-N
XLogP1.98
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl (E)-3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-3-pyridinyl]prop-2-enoate
CID 175950634
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl 3-(5-cyclopropylpyrimidin-2-yl)prop-2-enoate
CID 150482819
CID 170707681
CID 170707681
ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
CID 18375025
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
CID 177165344
4-cyclopropyl-6-methoxypyrimidine-5-carbaldehyde
CID 83482118
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine
CID 172585866
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate (CID 175950625) is ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(-c2c(OC)ncnc2C2CC2)nc1N.
What is the InChIKey of ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is PXNIZVDJOZCWJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-25-12(23)7-6-11-8-19-16(22-15(11)18)13-14(10-4-5-10)20-9-21-17(13)24-2/h6-10H,3-5H2,1-2H3,(H2,18,19,22)/b7-6+.
What are the key properties of ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 341.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 175950625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).