ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate

C14H18ClN3O3 — CID 156776383

IUPACethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CC2(CC(O)C2)C1
InChIInChI=1S/C14H18ClN3O3/c1-2-21-12(20)10-7-16-13(15)18-11(10)17-8-3-14(4-8)5-9(19)6-14/h7-9,19H,2-6H2,1H3,(H,16,17,18)
InChIKeyROMAOGTURDNFGJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate (PubChem CID 156776383) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
PubChem CID156776383
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1CC2(CC(O)C2)C1
InChIInChI=1S/C14H18ClN3O3/c1-2-21-12(20)10-7-16-13(15)18-11(10)17-8-3-14(4-8)5-9(19)6-14/h7-9,19H,2-6H2,1H3,(H,16,17,18)
InChIKeyROMAOGTURDNFGJ-UHFFFAOYSA-N
XLogP2.02
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
CID 156776378
ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 167516579
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
CID 174042248
CID 174042248
ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
CID 156572757
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate (CID 156776383) is ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NC1CC2(CC(O)C2)C1.
What is the InChIKey of ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is ROMAOGTURDNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-21-12(20)10-7-16-13(15)18-11(10)17-8-3-14(4-8)5-9(19)6-14/h7-9,19H,2-6H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 156776383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).