ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate

C16H17N3O2 — CID 102973159

IUPACethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccncc2)nc1C1CC1
InChIInChI=1S/C16H17N3O2/c1-2-21-16(20)13-10-18-14(19-15(13)12-3-4-12)9-11-5-7-17-8-6-11/h5-8,10,12H,2-4,9H2,1H3
InChIKeyIIMUHMMAOJRFGX-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate

ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate (PubChem CID 102973159) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
PubChem CID102973159
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Nameethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccncc2)nc1C1CC1
InChIInChI=1S/C16H17N3O2/c1-2-21-16(20)13-10-18-14(19-15(13)12-3-4-12)9-11-5-7-17-8-6-11/h5-8,10,12H,2-4,9H2,1H3
InChIKeyIIMUHMMAOJRFGX-UHFFFAOYSA-N
XLogP2.52
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate (CID 102973159) is ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2ccncc2)nc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
The InChIKey is IIMUHMMAOJRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-21-16(20)13-10-18-14(19-15(13)12-3-4-12)9-11-5-7-17-8-6-11/h5-8,10,12H,2-4,9H2,1H3.
What are the key properties of ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate?
ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).