tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate

C18H26ClN5O3 — CID 138580711

IUPACtert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate
SMILESCC(/C=C/Nc1ncnc(NC(=O)OC(C)(C)C)c1Cl)=C(/C)C(=O)N(C)C
InChIInChI=1S/C18H26ClN5O3/c1-11(12(2)16(25)24(6)7)8-9-20-14-13(19)15(22-10-21-14)23-17(26)27-18(3,4)5/h8-10H,1-7H3,(H2,20,21,22,23,26)/b9-8+,12-11+
InChIKeyIGRLDHIWJKDZFO-MVKOLZDDSA-N
MW395.89 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate

tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate (PubChem CID 138580711) has the molecular formula C18H26ClN5O3 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate
PubChem CID138580711
Molecular FormulaC18H26ClN5O3
Molecular Weight395.89 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate
SMILESCC(/C=C/Nc1ncnc(NC(=O)OC(C)(C)C)c1Cl)=C(/C)C(=O)N(C)C
InChIInChI=1S/C18H26ClN5O3/c1-11(12(2)16(25)24(6)7)8-9-20-14-13(19)15(22-10-21-14)23-17(26)27-18(3,4)5/h8-10H,1-7H3,(H2,20,21,22,23,26)/b9-8+,12-11+
InChIKeyIGRLDHIWJKDZFO-MVKOLZDDSA-N
XLogP3.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 46318089
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CID 178041415
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
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tert-butyl N-[5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 141329462
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(2-oxo-1H-pyrazin-3-yl)carbamate
CID 20624434
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate
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tert-butyl N-[5-acetyl-2-(hydroxymethyl)-3-pyridinyl]carbamate
CID 129224331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate (CID 138580711) is tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate is CC(/C=C/Nc1ncnc(NC(=O)OC(C)(C)C)c1Cl)=C(/C)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate?
The InChIKey is IGRLDHIWJKDZFO-MVKOLZDDSA-N. The full InChI is InChI=1S/C18H26ClN5O3/c1-11(12(2)16(25)24(6)7)8-9-20-14-13(19)15(22-10-21-14)23-17(26)27-18(3,4)5/h8-10H,1-7H3,(H2,20,21,22,23,26)/b9-8+,12-11+.
What are the key properties of tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate?
tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate has a molecular weight of 395.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 138580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).