tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate

C21H29ClN6O3 — CID 137388029

IUPACtert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate
SMILESC=NN(C(=O)OC(C)(C)C)c1ccc(Nc2cc(OCCN(C)C)nc(Cl)n2)cc1C
InChIInChI=1S/C21H29ClN6O3/c1-14-12-15(8-9-16(14)28(23-5)20(29)31-21(2,3)4)24-17-13-18(26-19(22)25-17)30-11-10-27(6)7/h8-9,12-13H,5,10-11H2,1-4,6-7H3,(H,24,25,26)
InChIKeyPKCKOLMHRBUNGX-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate

tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate (PubChem CID 137388029) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate
PubChem CID137388029
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate
SMILESC=NN(C(=O)OC(C)(C)C)c1ccc(Nc2cc(OCCN(C)C)nc(Cl)n2)cc1C
InChIInChI=1S/C21H29ClN6O3/c1-14-12-15(8-9-16(14)28(23-5)20(29)31-21(2,3)4)24-17-13-18(26-19(22)25-17)30-11-10-27(6)7/h8-9,12-13H,5,10-11H2,1-4,6-7H3,(H,24,25,26)
InChIKeyPKCKOLMHRBUNGX-UHFFFAOYSA-N
XLogP4.48
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122425079
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxy-N,N-dimethylethanamine
CID 106766758
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
N-[3-(dimethylamino)propyl]-5-(3,4-dimethylanilino)pyrazine-2-carboxamide
CID 109277809
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23074941
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870610
N-[2-[2-(dimethylamino)ethoxy]quinolin-6-yl]acetamide
CID 45273437
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate?
The IUPAC name of tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate (CID 137388029) is tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate is C=NN(C(=O)OC(C)(C)C)c1ccc(Nc2cc(OCCN(C)C)nc(Cl)n2)cc1C.
What is the InChIKey of tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate?
The InChIKey is PKCKOLMHRBUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3/c1-14-12-15(8-9-16(14)28(23-5)20(29)31-21(2,3)4)24-17-13-18(26-19(22)25-17)30-11-10-27(6)7/h8-9,12-13H,5,10-11H2,1-4,6-7H3,(H,24,25,26).
What are the key properties of tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate?
tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate has a molecular weight of 448.96 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-chloro-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]amino]-2-methylphenyl]-N-(methylideneamino)carbamate is sourced from PubChem (CID 137388029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).