tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate

C19H19ClN4O3 — CID 90382991

IUPACtert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
SMILESCc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(Cl)ncc12
InChIInChI=1S/C19H19ClN4O3/c1-11-8-15(25)24(16-14(11)10-21-17(20)23-16)13-7-5-6-12(9-13)22-18(26)27-19(2,3)4/h5-10H,1-4H3,(H,22,26)
InChIKeySMOMDGOFKXAMGZ-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate

tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate (PubChem CID 90382991) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
PubChem CID90382991
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Nametert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
SMILESCc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(Cl)ncc12
InChIInChI=1S/C19H19ClN4O3/c1-11-8-15(25)24(16-14(11)10-21-17(20)23-16)13-7-5-6-12(9-13)22-18(26)27-19(2,3)4/h5-10H,1-4H3,(H,22,26)
InChIKeySMOMDGOFKXAMGZ-UHFFFAOYSA-N
XLogP4.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 86732012
buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
CID 144693076
tert-butyl N-[3-[2-(2,4-dihydroxy-5-methylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]carbamate
CID 178120469
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
CID 86691212
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
CID 123667225
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
tert-butyl N-[8-(3-chlorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177309576
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
CID 177240925
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate (CID 90382991) is tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate is Cc1cc(=O)n(-c2cccc(NC(=O)OC(C)(C)C)c2)c2nc(Cl)ncc12.
What is the InChIKey of tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
The InChIKey is SMOMDGOFKXAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-11-8-15(25)24(16-14(11)10-21-17(20)23-16)13-7-5-6-12(9-13)22-18(26)27-19(2,3)4/h5-10H,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate?
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate has a molecular weight of 386.84 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate is sourced from PubChem (CID 90382991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).