ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate

C20H24N6O3 — CID 3789761

IUPACethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1
InChIInChI=1S/C20H24N6O3/c1-3-28-18(27)14-12-21-19(22-16(14)13-26-10-8-25(2)9-11-26)24-20-23-15-6-4-5-7-17(15)29-20/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,22,23,24)
InChIKeyVQDGHIKGALPXPJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate

ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 3789761) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate
PubChem CID3789761
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nameethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1
InChIInChI=1S/C20H24N6O3/c1-3-28-18(27)14-12-21-19(22-16(14)13-26-10-8-25(2)9-11-26)24-20-23-15-6-4-5-7-17(15)29-20/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,22,23,24)
InChIKeyVQDGHIKGALPXPJ-UHFFFAOYSA-N
XLogP2.29
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate (CID 3789761) is ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1.
What is the InChIKey of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate?
The InChIKey is VQDGHIKGALPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-28-18(27)14-12-21-19(22-16(14)13-26-10-8-25(2)9-11-26)24-20-23-15-6-4-5-7-17(15)29-20/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,22,23,24).
What are the key properties of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate?
ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-methylpiperazin-1-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 3789761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).