7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one

C24H23N5O3 — CID 155677673

IUPAC7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
SMILESCOc1ccccc1-c1ccnc(Nc2ccc3c(N4CCNCC4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H23N5O3/c1-31-21-5-3-2-4-17(21)19-8-9-26-24(28-19)27-16-6-7-18-20(29-12-10-25-11-13-29)15-23(30)32-22(18)14-16/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28)
InChIKeyWTYJTOIPHWBWPT-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.41
Rot. Bonds5

About 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one

7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one (PubChem CID 155677673) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
PubChem CID155677673
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
SMILESCOc1ccccc1-c1ccnc(Nc2ccc3c(N4CCNCC4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H23N5O3/c1-31-21-5-3-2-4-17(21)19-8-9-26-24(28-19)27-16-6-7-18-20(29-12-10-25-11-13-29)15-23(30)32-22(18)14-16/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28)
InChIKeyWTYJTOIPHWBWPT-UHFFFAOYSA-N
XLogP3.41
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one?
The IUPAC name of 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one (CID 155677673) is 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one?
The canonical SMILES for 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one is COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCNCC4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one?
The InChIKey is WTYJTOIPHWBWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-31-21-5-3-2-4-17(21)19-8-9-26-24(28-19)27-16-6-7-18-20(29-12-10-25-11-13-29)15-23(30)32-22(18)14-16/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28).
What are the key properties of 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one?
7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one has a molecular weight of 429.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 155677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).