ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H25N5O3 — CID 47064500

IUPACethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2cnn(C)c2)C(C)C)NC(=O)NC1
InChIInChI=1S/C16H25N5O3/c1-5-24-15(22)13-7-17-16(23)19-14(13)10-21(11(2)3)9-12-6-18-20(4)8-12/h6,8,11H,5,7,9-10H2,1-4H3,(H2,17,19,23)
InChIKeyMFJVBQISEDVUQF-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.76
Rot. Bonds7

About ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 47064500) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID47064500
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nameethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2cnn(C)c2)C(C)C)NC(=O)NC1
InChIInChI=1S/C16H25N5O3/c1-5-24-15(22)13-7-17-16(23)19-14(13)10-21(11(2)3)9-12-6-18-20(4)8-12/h6,8,11H,5,7,9-10H2,1-4H3,(H2,17,19,23)
InChIKeyMFJVBQISEDVUQF-UHFFFAOYSA-N
XLogP0.76
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 47064500) is ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(Cc2cnn(C)c2)C(C)C)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MFJVBQISEDVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-5-24-15(22)13-7-17-16(23)19-14(13)10-21(11(2)3)9-12-6-18-20(4)8-12/h6,8,11H,5,7,9-10H2,1-4H3,(H2,17,19,23).
What are the key properties of ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 47064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).