tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate

C22H25ClN4O4 — CID 144549733

IUPACtert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate
SMILESC=C[C@@H](/C=C/c1cnc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1)NC(C)=O
InChIInChI=1S/C22H25ClN4O4/c1-6-16(26-14(2)28)8-7-15-12-24-20(25-13-15)30-19-10-9-17(11-18(19)23)27-21(29)31-22(3,4)5/h6-13,16H,1H2,2-5H3,(H,26,28)(H,27,29)/b8-7+/t16-/m0/s1
InChIKeyQDTYGERVYNLRLS-WAVCKPEOSA-N
MW444.92 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate

tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate (PubChem CID 144549733) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate
PubChem CID144549733
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Nametert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate
SMILESC=C[C@@H](/C=C/c1cnc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1)NC(C)=O
InChIInChI=1S/C22H25ClN4O4/c1-6-16(26-14(2)28)8-7-15-12-24-20(25-13-15)30-19-10-9-17(11-18(19)23)27-21(29)31-22(3,4)5/h6-13,16H,1H2,2-5H3,(H,26,28)(H,27,29)/b8-7+/t16-/m0/s1
InChIKeyQDTYGERVYNLRLS-WAVCKPEOSA-N
XLogP4.97
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
CID 118345291
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tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
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tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
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tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide
CID 144549755
N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
CID 151100927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate (CID 144549733) is tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate is C=C[C@@H](/C=C/c1cnc(Oc2ccc(NC(=O)OC(C)(C)C)cc2Cl)nc1)NC(C)=O.
What is the InChIKey of tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate?
The InChIKey is QDTYGERVYNLRLS-WAVCKPEOSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-6-16(26-14(2)28)8-7-15-12-24-20(25-13-15)30-19-10-9-17(11-18(19)23)27-21(29)31-22(3,4)5/h6-13,16H,1H2,2-5H3,(H,26,28)(H,27,29)/b8-7+/t16-/m0/s1.
What are the key properties of tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate?
tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate has a molecular weight of 444.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[(1E,3S)-3-acetamidopenta-1,4-dienyl]pyrimidin-2-yl]oxy-3-chlorophenyl]carbamate is sourced from PubChem (CID 144549733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).