[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H23N5O3 — CID 109303310

IUPAC[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccnc(NCc4ccco4)n3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-28-17-6-4-16(5-7-17)25-10-12-26(13-11-25)20(27)19-8-9-22-21(24-19)23-15-18-3-2-14-29-18/h2-9,14H,10-13,15H2,1H3,(H,22,23,24)
InChIKeyMIVWJOADAJQRGB-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.65
Rot. Bonds6

About [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 109303310) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID109303310
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccnc(NCc4ccco4)n3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-28-17-6-4-16(5-7-17)25-10-12-26(13-11-25)20(27)19-8-9-22-21(24-19)23-15-18-3-2-14-29-18/h2-9,14H,10-13,15H2,1H3,(H,22,23,24)
InChIKeyMIVWJOADAJQRGB-UHFFFAOYSA-N
XLogP2.65
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109255106
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109303288
azepan-1-yl-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109303309
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]methanone
CID 109326797
N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108945089
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(furan-2-ylmethylamino)-2-pyridinyl]methanone
CID 109209475
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109346154
[2-(furan-2-ylmethylamino)-4-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109169331
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109305262
[4-(furan-2-ylmethylamino)-2-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109209484

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 109303310) is [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccnc(NCc4ccco4)n3)CC2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MIVWJOADAJQRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-6-4-16(5-7-17)25-10-12-26(13-11-25)20(27)19-8-9-22-21(24-19)23-15-18-3-2-14-29-18/h2-9,14H,10-13,15H2,1H3,(H,22,23,24).
What are the key properties of [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109303310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).