5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C16H23ClN4O5 — CID 129143503

IUPAC5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCC/C=C(OC[C@@H](C)NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)\C(Cl)=C(/C)OC
InChIInChI=1S/C16H23ClN4O5/c1-5-6-10(11(17)9(3)25-4)26-7-8(2)19-15(23)13-12(18)14(22)21-16(24)20-13/h6,8H,5,7,18H2,1-4H3,(H,19,23)(H2,20,21,22,24)/b10-6+,11-9-/t8-/m1/s1
InChIKeyOKHLJUFGLXNKDS-ATQABXGRSA-N
MW386.84 g/mol
LogP1.19
Rot. Bonds8

About 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 129143503) has the molecular formula C16H23ClN4O5 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID129143503
Molecular FormulaC16H23ClN4O5
Molecular Weight386.84 g/mol
Exact Mass386.14
IUPAC Name5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCC/C=C(OC[C@@H](C)NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)\C(Cl)=C(/C)OC
InChIInChI=1S/C16H23ClN4O5/c1-5-6-10(11(17)9(3)25-4)26-7-8(2)19-15(23)13-12(18)14(22)21-16(24)20-13/h6,8H,5,7,18H2,1-4H3,(H,19,23)(H2,20,21,22,24)/b10-6+,11-9-/t8-/m1/s1
InChIKeyOKHLJUFGLXNKDS-ATQABXGRSA-N
XLogP1.19
TPSA139.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 129143503) is 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is CC/C=C(OC[C@@H](C)NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)\C(Cl)=C(/C)OC.
What is the InChIKey of 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is OKHLJUFGLXNKDS-ATQABXGRSA-N. The full InChI is InChI=1S/C16H23ClN4O5/c1-5-6-10(11(17)9(3)25-4)26-7-8(2)19-15(23)13-12(18)14(22)21-16(24)20-13/h6,8H,5,7,18H2,1-4H3,(H,19,23)(H2,20,21,22,24)/b10-6+,11-9-/t8-/m1/s1.
What are the key properties of 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2R)-1-[(2Z,4E)-3-chloro-2-methoxyhepta-2,4-dien-4-yl]oxypropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 129143503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).