ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

C18H20Cl2N4O3 — CID 71553238

IUPACethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1NC1CCOCC1
InChIInChI=1S/C18H20Cl2N4O3/c1-2-27-17(25)15-10-21-18(23-14-8-11(19)7-12(20)9-14)24-16(15)22-13-3-5-26-6-4-13/h7-10,13H,2-6H2,1H3,(H2,21,22,23,24)
InChIKeyYQBPWDBZJBBYGB-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate

ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (PubChem CID 71553238) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
PubChem CID71553238
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Nameethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1NC1CCOCC1
InChIInChI=1S/C18H20Cl2N4O3/c1-2-27-17(25)15-10-21-18(23-14-8-11(19)7-12(20)9-14)24-16(15)22-13-3-5-26-6-4-13/h7-10,13H,2-6H2,1H3,(H2,21,22,23,24)
InChIKeyYQBPWDBZJBBYGB-UHFFFAOYSA-N
XLogP4.29
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate (CID 71553238) is ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1NC1CCOCC1.
What is the InChIKey of ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
The InChIKey is YQBPWDBZJBBYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c1-2-27-17(25)15-10-21-18(23-14-8-11(19)7-12(20)9-14)24-16(15)22-13-3-5-26-6-4-13/h7-10,13H,2-6H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate?
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate has a molecular weight of 411.29 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 71553238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).