methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate

C17H22ClN5O4 — CID 169243272

IUPACmethyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c(NCC(C)NC(=O)OC(C)(C)C)ncnc12
InChIInChI=1S/C17H22ClN5O4/c1-9(22-16(25)27-17(2,3)4)7-19-14-13-12(20-8-21-14)10(15(24)26-5)6-11(18)23-13/h6,8-9H,7H2,1-5H3,(H,22,25)(H,19,20,21)
InChIKeyKVYHROIRJACXCL-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.79
Rot. Bonds5

About methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate

methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate (PubChem CID 169243272) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate
PubChem CID169243272
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Namemethyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c(NCC(C)NC(=O)OC(C)(C)C)ncnc12
InChIInChI=1S/C17H22ClN5O4/c1-9(22-16(25)27-17(2,3)4)7-19-14-13-12(20-8-21-14)10(15(24)26-5)6-11(18)23-13/h6,8-9H,7H2,1-5H3,(H,22,25)(H,19,20,21)
InChIKeyKVYHROIRJACXCL-UHFFFAOYSA-N
XLogP2.79
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate with MolForge

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Related Compounds

methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl N-[4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-yl]carbamate;4-(2,6-dichloro-4-methoxy-3-pyridinyl)butan-2-amine;hydrochloride
CID 159513152
tert-butyl N-[(2R)-1-(4-chlorothieno[3,2-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 167364110
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[1-[(2-methylpyrimidin-4-yl)methylamino]propan-2-yl]carbamate
CID 107247937
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
CID 90457180
tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
CID 178023539
tert-butyl N-[1-(1-methoxypropan-2-ylamino)propan-2-yl]carbamate
CID 107247678

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The IUPAC name of methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate (CID 169243272) is methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate is COC(=O)c1cc(Cl)nc2c(NCC(C)NC(=O)OC(C)(C)C)ncnc12.
What is the InChIKey of methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The InChIKey is KVYHROIRJACXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4/c1-9(22-16(25)27-17(2,3)4)7-19-14-13-12(20-8-21-14)10(15(24)26-5)6-11(18)23-13/h6,8-9H,7H2,1-5H3,(H,22,25)(H,19,20,21).
What are the key properties of methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate?
methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrido[3,2-d]pyrimidine-8-carboxylate is sourced from PubChem (CID 169243272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).