tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate

C20H26FN5O4 — CID 58777640

IUPACtert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C20H26FN5O4/c1-20(2,3)30-19(28)24-9-5-8-23-18-25-11-14(17(22)26-18)16(27)13-10-12(21)6-7-15(13)29-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H3,22,23,25,26)
InChIKeyPUHZSBBUVNHLAC-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.76
Rot. Bonds8

About tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate (PubChem CID 58777640) has the molecular formula C20H26FN5O4 and a molecular weight of 419.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
PubChem CID58777640
Molecular FormulaC20H26FN5O4
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NCCCNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C20H26FN5O4/c1-20(2,3)30-19(28)24-9-5-8-23-18-25-11-14(17(22)26-18)16(27)13-10-12(21)6-7-15(13)29-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H3,22,23,25,26)
InChIKeyPUHZSBBUVNHLAC-UHFFFAOYSA-N
XLogP2.76
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 21070548
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 142928826
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 118429513
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 161104832
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate (CID 58777640) is tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate is COc1ccc(F)cc1C(=O)c1cnc(NCCCNC(=O)OC(C)(C)C)nc1N.
What is the InChIKey of tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate?
The InChIKey is PUHZSBBUVNHLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4/c1-20(2,3)30-19(28)24-9-5-8-23-18-25-11-14(17(22)26-18)16(27)13-10-12(21)6-7-15(13)29-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,24,28)(H3,22,23,25,26).
What are the key properties of tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate has a molecular weight of 419.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 58777640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).