methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

C17H21N5O3 — CID 135460480

IUPACmethyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C17H21N5O3/c1-10(2)11-4-6-12(7-5-11)19-16(18)22-17-20-13(8-14(23)21-17)9-15(24)25-3/h4-8,10H,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyVXXLOSYSEPGXHI-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135460480) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135460480
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C17H21N5O3/c1-10(2)11-4-6-12(7-5-11)19-16(18)22-17-20-13(8-14(23)21-17)9-15(24)25-3/h4-8,10H,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyVXXLOSYSEPGXHI-UHFFFAOYSA-N
XLogP1.67
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135460480) is methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is VXXLOSYSEPGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-10(2)11-4-6-12(7-5-11)19-16(18)22-17-20-13(8-14(23)21-17)9-15(24)25-3/h4-8,10H,9H2,1-3H3,(H4,18,19,20,21,22,23).
What are the key properties of methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 343.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-[amino-(4-propan-2-ylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).