methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate

C21H26N6O3 — CID 123322073

IUPACmethyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILES[H]/N=C(\c1cc(N2CCN(C(=O)OC)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H26N6O3/c1-21(5-6-21)30-14-3-4-16(22)15(11-14)19(23)17-12-18(25-13-24-17)26-7-9-27(10-8-26)20(28)29-2/h3-4,11-13,23H,5-10,22H2,1-2H3/b23-19-
InChIKeyFYBXQEYMKNIXLF-NMWGTECJSA-N
MW410.48 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate

methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 123322073) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID123322073
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Namemethyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILES[H]/N=C(\c1cc(N2CCN(C(=O)OC)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H26N6O3/c1-21(5-6-21)30-14-3-4-16(22)15(11-14)19(23)17-12-18(25-13-24-17)26-7-9-27(10-8-26)20(28)29-2/h3-4,11-13,23H,5-10,22H2,1-2H3/b23-19-
InChIKeyFYBXQEYMKNIXLF-NMWGTECJSA-N
XLogP2.29
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 123322073) is methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate is [H]/N=C(\c1cc(N2CCN(C(=O)OC)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FYBXQEYMKNIXLF-NMWGTECJSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(5-6-21)30-14-3-4-16(22)15(11-14)19(23)17-12-18(25-13-24-17)26-7-9-27(10-8-26)20(28)29-2/h3-4,11-13,23H,5-10,22H2,1-2H3/b23-19-.
What are the key properties of methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123322073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).