tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

C27H31Cl2N5O4 — CID 146251774

IUPACtert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCOCc1cc(Oc2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C27H31Cl2N5O4/c1-27(2,3)38-26(35)34-7-5-6-33(8-9-34)25-30-15-22(16-31-25)37-24-11-18(17-36-4)10-23(32-24)19-12-20(28)14-21(29)13-19/h10-16H,5-9,17H2,1-4H3
InChIKeyYIHIFUQHKYDJLS-UHFFFAOYSA-N
MW560.48 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 146251774) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
PubChem CID146251774
Molecular FormulaC27H31Cl2N5O4
Molecular Weight560.48 g/mol
Exact Mass559.18
IUPAC Nametert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCOCc1cc(Oc2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C27H31Cl2N5O4/c1-27(2,3)38-26(35)34-7-5-6-33(8-9-34)25-30-15-22(16-31-25)37-24-11-18(17-36-4)10-23(32-24)19-12-20(28)14-21(29)13-19/h10-16H,5-9,17H2,1-4H3
InChIKeyYIHIFUQHKYDJLS-UHFFFAOYSA-N
XLogP6.23
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146241407
tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146241529
tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 153361732
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498998
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241771
2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498920
[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
CID 146241740
tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146251789
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241980
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 146241845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (CID 146251774) is tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is COCc1cc(Oc2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is YIHIFUQHKYDJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-27(2,3)38-26(35)34-7-5-6-33(8-9-34)25-30-15-22(16-31-25)37-24-11-18(17-36-4)10-23(32-24)19-12-20(28)14-21(29)13-19/h10-16H,5-9,17H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 560.48 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 146251774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).