ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C21H21ClN4O4 — CID 155590492

IUPACethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ncccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C21H21ClN4O4/c1-4-30-20(28)17-18(29-3)19(27)26(2)21(25-17)24-15(13-9-6-5-7-10-13)16-14(22)11-8-12-23-16/h5-12,15H,4H2,1-3H3,(H,24,25)
InChIKeyBKVYIIJEUSIEAQ-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.22
Rot. Bonds7

About ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 155590492) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID155590492
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Nameethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ncccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C21H21ClN4O4/c1-4-30-20(28)17-18(29-3)19(27)26(2)21(25-17)24-15(13-9-6-5-7-10-13)16-14(22)11-8-12-23-16/h5-12,15H,4H2,1-3H3,(H,24,25)
InChIKeyBKVYIIJEUSIEAQ-UHFFFAOYSA-N
XLogP3.22
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 155590492) is ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(c2ccccc2)c2ncccc2Cl)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is BKVYIIJEUSIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-4-30-20(28)17-18(29-3)19(27)26(2)21(25-17)24-15(13-9-6-5-7-10-13)16-14(22)11-8-12-23-16/h5-12,15H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 428.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).