tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C24H29Cl2N5O3 — CID 153435014

IUPACtert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H29Cl2N5O3/c1-23(2,3)34-22(33)28-14-24(4)10-12-31(13-11-24)21-29-19(27-5)17(20(32)30(21)6)15-8-7-9-16(25)18(15)26/h7-9H,10-14H2,1-4,6H3,(H,28,33)
InChIKeyIXHYQQKBBKEXFP-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 153435014) has the molecular formula C24H29Cl2N5O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID153435014
Molecular FormulaC24H29Cl2N5O3
Molecular Weight506.43 g/mol
Exact Mass505.16
IUPAC Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H29Cl2N5O3/c1-23(2,3)34-22(33)28-14-24(4)10-12-31(13-11-24)21-29-19(27-5)17(20(32)30(21)6)15-8-7-9-16(25)18(15)26/h7-9H,10-14H2,1-4,6H3,(H,28,33)
InChIKeyIXHYQQKBBKEXFP-UHFFFAOYSA-N
XLogP5.44
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139526080
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 146482518
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 158451234
methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
CID 166465374
tert-butyl N-[(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535877
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[3-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
CID 69071914
tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
CID 156805976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 153435014) is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is [C-]#[N+]c1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)n(C)c(=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is IXHYQQKBBKEXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O3/c1-23(2,3)34-22(33)28-14-24(4)10-12-31(13-11-24)21-29-19(27-5)17(20(32)30(21)6)15-8-7-9-16(25)18(15)26/h7-9H,10-14H2,1-4,6H3,(H,28,33).
What are the key properties of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 506.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 153435014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).