tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate

C18H29N5O3 — CID 95752755

IUPACtert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O3/c1-13-12-14(20-16(19-13)21(5)6)15(24)22-8-7-9-23(11-10-22)17(25)26-18(2,3)4/h12H,7-11H2,1-6H3
InChIKeyMRONFLXBPAZPTB-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752755) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID95752755
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O3/c1-13-12-14(20-16(19-13)21(5)6)15(24)22-8-7-9-23(11-10-22)17(25)26-18(2,3)4/h12H,7-11H2,1-6H3
InChIKeyMRONFLXBPAZPTB-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 86633425
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752758
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
azepan-1-yl-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109328241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate (CID 95752755) is tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate is Cc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N(C)C)n1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MRONFLXBPAZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-13-12-14(20-16(19-13)21(5)6)15(24)22-8-7-9-23(11-10-22)17(25)26-18(2,3)4/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).