methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate

C25H31ClN4O4 — CID 87286686

IUPACmethyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cc(C(=O)OC)nc(Cl)n3)CC2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H31ClN4O4/c1-5-33-20-13-16(12-17-6-9-25(2,3)34-22(17)20)15-30-10-7-18(8-11-30)27-21-14-19(23(31)32-4)28-24(26)29-21/h6,9,12-14,18H,5,7-8,10-11,15H2,1-4H3,(H,27,28,29)
InChIKeyNGZMQHLSOLZHBT-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.58
Rot. Bonds7

About methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate

methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate (PubChem CID 87286686) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
PubChem CID87286686
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Namemethyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cc(C(=O)OC)nc(Cl)n3)CC2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H31ClN4O4/c1-5-33-20-13-16(12-17-6-9-25(2,3)34-22(17)20)15-30-10-7-18(8-11-30)27-21-14-19(23(31)32-4)28-24(26)29-21/h6,9,12-14,18H,5,7-8,10-11,15H2,1-4H3,(H,27,28,29)
InChIKeyNGZMQHLSOLZHBT-UHFFFAOYSA-N
XLogP4.58
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate (CID 87286686) is methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate is CCOc1cc(CN2CCC(Nc3cc(C(=O)OC)nc(Cl)n3)CC2)cc2c1OC(C)(C)C=C2.
What is the InChIKey of methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is NGZMQHLSOLZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-5-33-20-13-16(12-17-6-9-25(2,3)34-22(17)20)15-30-10-7-18(8-11-30)27-21-14-19(23(31)32-4)28-24(26)29-21/h6,9,12-14,18H,5,7-8,10-11,15H2,1-4H3,(H,27,28,29).
What are the key properties of methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 87286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).