tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate

C20H31N5O4 — CID 95752738

IUPACtert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H31N5O4/c1-15-14-16(22-18(21-15)24-10-12-28-13-11-24)17(26)23-6-5-7-25(9-8-23)19(27)29-20(2,3)4/h14H,5-13H2,1-4H3
InChIKeyDLSZFPPWZLJQLQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 95752738) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID95752738
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H31N5O4/c1-15-14-16(22-18(21-15)24-10-12-28-13-11-24)17(26)23-6-5-7-25(9-8-23)19(27)29-20(2,3)4/h14H,5-13H2,1-4H3
InChIKeyDLSZFPPWZLJQLQ-UHFFFAOYSA-N
XLogP1.70
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752755
tert-butyl 3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 143514654
[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324359
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 95752382
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 92625774
[6-methyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324420
6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 1480862
azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109332175
[6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322434
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331556
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 95752738) is tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate is Cc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is DLSZFPPWZLJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-15-14-16(22-18(21-15)24-10-12-28-13-11-24)17(26)23-6-5-7-25(9-8-23)19(27)29-20(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).