(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine

C10H12Cl2N4O2 — CID 144830209

IUPAC(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine
SMILESCOc1ncnc(OC/C(N)=C/C=C(\N)Cl)c1Cl
InChIInChI=1S/C10H12Cl2N4O2/c1-17-9-8(12)10(16-5-15-9)18-4-6(13)2-3-7(11)14/h2-3,5H,4,13-14H2,1H3/b6-2-,7-3-
InChIKeyLCWRKVYIJWAUDA-PORYWJCVSA-N
MW291.14 g/mol
LogP1.40
Rot. Bonds5

About (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine

(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine (PubChem CID 144830209) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine
PubChem CID144830209
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine
SMILESCOc1ncnc(OC/C(N)=C/C=C(\N)Cl)c1Cl
InChIInChI=1S/C10H12Cl2N4O2/c1-17-9-8(12)10(16-5-15-9)18-4-6(13)2-3-7(11)14/h2-3,5H,4,13-14H2,1H3/b6-2-,7-3-
InChIKeyLCWRKVYIJWAUDA-PORYWJCVSA-N
XLogP1.40
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 154946830
4-amino-6-methoxypyrimidin-5-ol
CID 171035604
5-chloro-4-methoxy-6-(methoxymethyl)pyrimidine
CID 129090872
5-chloro-4-methoxy-6-(3-methyloctan-3-yl)pyrimidine
CID 146377305
2-(5-chloro-6-ethylpyrimidin-4-yl)oxyacetic acid
CID 18700276
(2R)-2-amino-2-(5-chloro-6-methoxy-3-pyridinyl)ethanol
CID 131056244
2-amino-2-(5-chloro-6-methoxy-3-pyridinyl)ethanol
CID 83881341
ethyl 5-(4,6-dimethoxypyrimidin-5-yl)-3-oxopent-4-enoate
CID 151895810
3,4-dichloro-2-methoxypyridine
CID 57485134
5-(5-chloro-1-methylpyrrol-2-yl)-4,6-dimethoxypyrimidine
CID 175469643
(5-bromo-3-chloro-2-methoxy-4-pyridinyl)methanol
CID 164890892
4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]butanamide
CID 60864470

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine (CID 144830209) is (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine is COc1ncnc(OC/C(N)=C/C=C(\N)Cl)c1Cl.
What is the InChIKey of (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine?
The InChIKey is LCWRKVYIJWAUDA-PORYWJCVSA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/c1-17-9-8(12)10(16-5-15-9)18-4-6(13)2-3-7(11)14/h2-3,5H,4,13-14H2,1H3/b6-2-,7-3-.
What are the key properties of (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine?
(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine has a molecular weight of 291.14 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 144830209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).