[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate

C29H30FN5O4 — CID 172838840

IUPAC[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
SMILESCN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(OC(N)=O)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C29H30FN5O4/c1-33(2)17-18-6-8-19(9-7-18)20-4-3-5-23(14-20)34-26-25(15-21(30)16-32-26)27(36)35(29(34)38)22-10-12-24(13-11-22)39-28(31)37/h3-9,14-16,22,24H,10-13,17H2,1-2H3,(H2,31,37)
InChIKeyWNFQLKXAVSUCME-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.99
Rot. Bonds6

About [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate

[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate (PubChem CID 172838840) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
PubChem CID172838840
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC Name[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
SMILESCN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(OC(N)=O)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C29H30FN5O4/c1-33(2)17-18-6-8-19(9-7-18)20-4-3-5-23(14-20)34-26-25(15-21(30)16-32-26)27(36)35(29(34)38)22-10-12-24(13-11-22)39-28(31)37/h3-9,14-16,22,24H,10-13,17H2,1-2H3,(H2,31,37)
InChIKeyWNFQLKXAVSUCME-UHFFFAOYSA-N
XLogP3.99
TPSA112.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate?
The IUPAC name of [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate (CID 172838840) is [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate?
The canonical SMILES for [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate is CN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(OC(N)=O)CC4)c(=O)c4cc(F)cnc43)c2)cc1.
What is the InChIKey of [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate?
The InChIKey is WNFQLKXAVSUCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-33(2)17-18-6-8-19(9-7-18)20-4-3-5-23(14-20)34-26-25(15-21(30)16-32-26)27(36)35(29(34)38)22-10-12-24(13-11-22)39-28(31)37/h3-9,14-16,22,24H,10-13,17H2,1-2H3,(H2,31,37).
What are the key properties of [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate?
[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate has a molecular weight of 531.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate is sourced from PubChem (CID 172838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).