[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H23N5O3 — CID 109255106

IUPAC[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cnc(NCc4ccco4)nc3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-28-18-6-4-17(5-7-18)25-8-10-26(11-9-25)20(27)16-13-22-21(23-14-16)24-15-19-3-2-12-29-19/h2-7,12-14H,8-11,15H2,1H3,(H,22,23,24)
InChIKeySKHPCNXKQZTVLF-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.65
Rot. Bonds6

About [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 109255106) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID109255106
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cnc(NCc4ccco4)nc3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-28-18-6-4-17(5-7-18)25-8-10-26(11-9-25)20(27)16-13-22-21(23-14-16)24-15-19-3-2-12-29-19/h2-7,12-14H,8-11,15H2,1H3,(H,22,23,24)
InChIKeySKHPCNXKQZTVLF-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-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109303310
[2-(cyclopropylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109247542
N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108945089
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[2-(furan-2-ylmethylamino)-4-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109169331
2-(furan-2-ylmethylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109255066
[6-(furan-2-ylmethylamino)-3-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109155308
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(furan-2-ylmethylamino)-3-pyridinyl]methanone
CID 109231488
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]methanone
CID 109326797
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(4-methoxyphenyl)piperazin-1-yl]-[2-(propylamino)-4-pyridinyl]methanone
CID 109165116

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 109255106) is [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cnc(NCc4ccco4)nc3)CC2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SKHPCNXKQZTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-18-6-4-17(5-7-18)25-8-10-26(11-9-25)20(27)16-13-22-21(23-14-16)24-15-19-3-2-12-29-19/h2-7,12-14H,8-11,15H2,1H3,(H,22,23,24).
What are the key properties of [2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-(furan-2-ylmethylamino)pyrimidin-5-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-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109255106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).