methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H36F2N8O7 — CID 18727006

IUPACmethyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3NC(=O)NC(N)=O)CC2)C(=O)N1
InChIInChI=1S/C30H36F2N8O7/c1-46-16-22-24(26(41)47-2)25(17-7-8-19(31)20(32)15-17)40(30(45)37-22)29(44)35-12-11-34-18-9-13-39(14-10-18)23-6-4-3-5-21(23)36-28(43)38-27(33)42/h3-8,15,18,25,34H,9-14,16H2,1-2H3,(H,35,44)(H,37,45)(H4,33,36,38,42,43)
InChIKeySHPPPSCKAWGIOH-UHFFFAOYSA-N
MW658.66 g/mol
LogP2.27
Rot. Bonds10

About methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727006) has the molecular formula C30H36F2N8O7 and a molecular weight of 658.66 g/mol. Its IUPAC name is methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727006
Molecular FormulaC30H36F2N8O7
Molecular Weight658.66 g/mol
Exact Mass658.27
IUPAC Namemethyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3NC(=O)NC(N)=O)CC2)C(=O)N1
InChIInChI=1S/C30H36F2N8O7/c1-46-16-22-24(26(41)47-2)25(17-7-8-19(31)20(32)15-17)40(30(45)37-22)29(44)35-12-11-34-18-9-13-39(14-10-18)23-6-4-3-5-21(23)36-28(43)38-27(33)42/h3-8,15,18,25,34H,9-14,16H2,1-2H3,(H,35,44)(H,37,45)(H4,33,36,38,42,43)
InChIKeySHPPPSCKAWGIOH-UHFFFAOYSA-N
XLogP2.27
TPSA196.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727006) is methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3NC(=O)NC(N)=O)CC2)C(=O)N1.
What is the InChIKey of methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SHPPPSCKAWGIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O7/c1-46-16-22-24(26(41)47-2)25(17-7-8-19(31)20(32)15-17)40(30(45)37-22)29(44)35-12-11-34-18-9-13-39(14-10-18)23-6-4-3-5-21(23)36-28(43)38-27(33)42/h3-8,15,18,25,34H,9-14,16H2,1-2H3,(H,35,44)(H,37,45)(H4,33,36,38,42,43).
What are the key properties of methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 658.66 g/mol, XLogP of 2.27, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[1-[2-(carbamoylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).